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[ CAS No. 1122-58-3 ] {[proInfo.proName]}

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Chemical Structure| 1122-58-3
Chemical Structure| 1122-58-3
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Lingala, Suresh ; Fisiuk, Anastasiia ; Stephen, Michelle , et al. DOI:

Abstract: We describe the synthesis of C-5 indole-tagged pyrimidine and C-8 indole-tagged purine nucleoside phosphoramidites and their incorporation into double-stranded DNA 15 base pairs in length. Of the 23 sequence modifications tested, two induced the DNA duplex to adopt a Z-like left-handed conformation under physiological salt conditions, bypassing the specific sequences typically required for a left-handed Z-DNA structure. The impact of these modifications varied with the linker type: flexible propyl linkers exhibited distinct effects compared to rigid propargyl linkers. Notably, modifications positioned directly on or near a restriction site emphasized the pivotal role of linker rigidity in controlling DNA conformation. Specifically, the conformational change induced by the flexible linker impacted nuclease and restriction endonuclease cleavage, reducing sequence specificity. In contrast, the rigid linker suppressed this effect. Furthermore, our findings indicate that nucleic acid duplexes modified with indole-linked nucleotides using a flexible propyl linker have a pronounced tendency to form BZ or Z-like regions in longer DNA sequences. A higher density of modifications may even induce a full Z-like conformation throughout the duplex. These modified nucleotides hold potential for the development of novel antisense therapeutics and introducing valuable tools for in vitro screening of small molecules targeting distorted B-DNA, BZ-DNA, and Z-DNA structures.

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Han, Xuexiang ; Alameh, Mohamad-Gabriel ; Xu, Ying , et al. DOI: PubMed ID:

Abstract: Ionizable lipids largely determine the biocompatibility of lipid nanoparticles (LNPs) and the efcacy for mRNA delivery. Rational design and combinatorial synthesis have led to the development of potent and biodegradable ionizable lipids, yet methodologies for the stepwise optimization of ionizable lipid structure are lacking. Here we show that iterative chemical derivatization and combinatorial chemistry, and in particular the amine–aldehyde–alkyne coupling reaction, can be leveraged to iteratively accelerate the structural optimization of propargylamine-based ionizable lipids (named A3 -lipids) to improve their delivery activity and biodegradabilityefficacyh fve cycles of such directed chemical evolution, we identifed dozens of biodegradable and asymmetric A3 -lipids with delivery activity comparable to or better than a benchmark ionizable lipid. We then derived structure?activity relationships for the headgroup, ester linkage and tail. Compared with standard ionizable lipids, the lead A3 -lipid improved the hepatic delivery of an mRNA-based genome editor and the intramuscular delivery of an mRNA vaccine against SARS-CoV-2. Structural criteria for ionizable lipids discovered via directed chemical evolution may accelerate the development of LNPs for mRNA delivery.

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Ganga Reddy Velma ; Zhengnan Shen ; Cameron Holberg , et al. DOI: PubMed ID:

Abstract: The SARS-CoV-2 papain-like (PLpro), essential for viral processing and immune response disruption, is a promising target for treating acute infection of SARS-CoV-2. To date, there have been no reports of PLpro inhibitors with both submicromolar potency and animal model efficacy. To address the challenge of PLpro’s featureless active site, a noncovalent inhibitor library with over 50 new analogs was developed, targeting the PLpro active site by modulating the BL2-loop and engaging the BL2-groove. Notably, compounds 42 and 10 exhibited strong effects and were further analyzed pharmacokinetically. 10, in particular, showed a significant lung accumulation, up to 12.9-fold greater than plasma exposure, and was effective in a mouse model of SARS-CoV-2 infection, as well as against several SARS-CoV-2 variants. These findings highlight the potential of 10 as an in vivo chemical for studying PLpro inhibition in SARS-CoV-2 infection.

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Hurtle, Bryan T ; Jana, Susovan ; Cai, Lisheng , et al. DOI: PubMed ID:

Abstract: Ligand-based virtual screening (LBVS) has rarely been tested as a method for discovering new structural scaffolds for PET radioligand development. This study used LBVS to discover potential chemotype leads for developing radioligands for PET imaging of tauopathies. ZINC12, a free database of over 12 million commercially available compounds, was searched to discover novel scaffolds based on similarities to four query compounds. Thirteen high-ranking hits were purchased and assayed for their ability to compete against three tritiated radioligands at their distinct binding sites in Alzheimer’s disease brain tissue. Three hits were 2-substituted 6-methoxy naphthalenes. Synthetic elaboration of this new chemotype yielded three new ligands (25, 26, and 28) with high affinity for the [3H]6 (flortaucipur) neurofibrillary tangle binding site. Compound 28 showed remarkably high affinity (Ki, 7 nM) and other desirable properties for a candidate PET radioligand, including low topological polar surface area, moderate computed log D, and amenability for labeling with carbon-11. LBVS appears to be uniquely valuable for discovering new chemotypes for candidate PET radioligands.

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Lish, Matthew S ; McKeon, Jillian EM ; Palmentiero, Caroline M , et al. DOI: PubMed ID:

Abstract: Primary amoebic meningoencephalitis (PAM) is a human brain infection caused by Naegleria fowleri with a 97% mortality rate. Quinazolinones resulting from a Mannich-coupled domino rearrangement were recently identified as inhibitors of the amoeba. Herein, we resolved the effective concentrations for 25 pilot compounds and then, using the Mannich protocol and a key late-stage, N-demethylation/functionalization, we synthesized 53 additional analogs to improve potency, solubility and microsomal stability. We established an antiamoebic quinazolinone pharmacophore, culminating in (±)-trans-57b which featured the best combination of potency, selectivity index, solubility, and microsomal stability. Enantiomeric separation afforded (4aS,13bR)-57b (BDGR-20237) with a 41-fold potency advantage over its enantiomer. ADME and mouse pharmacokinetic profiling for BDGR-20237 revealed high brain penetrance but a limited half-life which did not statistically enhance the mouse survival in a pilot efficacy study. The pharmacophoric model, supported by 88 quinazolinones, several of which exhibit subnanomolar potency, will guide further scaffold optimization.

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Eduardo Ramirez ; DOI:

Abstract: Alzheimer’s (AD) and Parkinson’s (PD) are the most common debilitating disorders to affect the geriatric population. There are two pathological hallmarks which correlate with the manifestation of AD: the first is the formation amyloid-β plaques (Aβ plaques) in the extracellular space and the second is the aggregation of hyperphosphorylated tau protein (p-tau) which develops into neurofibrillary tangles (NFTs) in the interneuron. PD results from the misfolding of α-synuclein (α-syn) which then aggregates to form Lewy bodies. In over 50% of AD cases aggregated α-syn_x005f_x0002_containing Lewy bodies are presently displayed. My research projects focus on the dual targeting of small molecules to abrogate aberrant α-syn, tau (2N4R), and p-tau (1N4R) aggregation and to reduce the spread of AD and related dementias. Not very many drug discovery programs focus on the specific isoforms of the tau protein. We set out to establish two series of aminoindole compounds connected by a carboxamide or triazine linker to evaluate the effectiveness of both families in decreasing the amount of misfolded α-syn and tau protein. Biophysical methods such as thioflavin T (ThT) fluorescence assays, photoinduced cross-linking of unmodified proteins (PICUP), and transmission electron microscopy (TEM) were deployed to assess the anti_x005f_x0002_aggregation potential of our aminoindole derivatives. M17D intracellular inclusion assay was used to detect the potency of our best compounds in reducing α-syn inclusions. We found that compounds A2, A8, and A17 from the amide series and compound T10 from the triazine series were effective in reducing the formation of α-syn and tau isoform 2N4R fibrils and oligomers in a dose-dependent manner. This was observed through the use of ThT fluorescence and PICUP assays and was validated with TEM. These same compounds reduced the development of α-syn inclusions in M17D neuroblastoma cells. Compounds A8 of the amide project and T10 of the triazine series were the most effective in preventing α-syn and tau isoform 2N4R aggregation. Compound T10 also showed reduction of ex vivo Aβ plaques and paired helical filaments (PHFs) in the brain tissue of a deceased AD patient showcasing its translational potential. These results demonstrate the potential of 4-aminoindole derivatives in preventing the aggregation α-syn and tau (2N4R isoform) proteins. The triazine derivatives series demonstrates the effectiveness of N_x005f_x0002_linked triazines in reducing misfolding of α-syn and tau in contrast to O-linked triazines and display the importance of symmetry in drug design.

Keywords: Alzheimer's disease ; Amide ; alpha-synuclein (synuclein alpha) ; fibril oligomer ; tau isoform 2n4r ; anti-aggregation compounds ; hyperphosphorylated protein tau ; paired helical filaments ; drug discovery ; triazine compound

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Hobbs, Jordan ; Gibb, Calum J ; Pociecha, Damian , et al. DOI:

Abstract: The discovery of fluid states of matter with spontaneous bulk polar order is appreciated as a major discovery in the fields of soft matter and liquid crystals. Typically, this manifests as polar order superimposed atop conventional phase structures and is thus far limited to orthogonal phase types. Here we report a family of materials which exhibit a previously unseen state of matter which we conclude is a polar smectic C phase, and so we term it SmCP. The spontaneous polarisation of the SmCP phase is over two orders of magnitude larger than that found in conventional ferroelectric SmC phase of chiral materials used in some LCD devices. Fully atomistic molecular dynamics simulations faithfully and spontaneously reproduce the proposed structure and associated bulk properties; comparison of experimental and simulated X-ray scattering patterns shows excellent agreement. The materials disclosed here have significantly smaller dipole moments than typical polar liquid crystals such as RM734 which suggests the role of molecular electrical polarity in generating polar order is perhaps overstated, a view supported by consideration of other molecular systems.

Purchased from AmBeed: ; ; 25952-53-8 ;

Dawson, Miranda ; DOI:

Abstract: The brain is in continuous communication with the rest of the body. Nerves connect the peripheral and central nervous system, and complex vasculature networks selectively permit passage of small molecules with an exogenous origin into the brain parenchyma. Although brain-body interactions underpin a host of cognitive and physiological phenomena, they are often overlooked in studies of brain biology and mental function. We studied aspects of the interaction between brain and body using functional and molecular magnetic resonance imaging (MRI), in combination with other tools. In a first project, we examined properties of the blood-brain barrier (BBB). The BBB is a highly selective collection of endothelial cells and tight junction proteins that restrict passage of extracerebral substances from the blood vessels into the brain tissue. We disrupted and bypassed the BBB to deliver an MRI contrast agent and quantitatively assessed the resulting contrast dynamics. We discovered that individual brain regions display method-independent susceptibility to BBB disruption and washout, suggesting principles for calibrating drug delivery and understanding the propensity for chemical exchange across the BBB. We then used one of the wide-field brain delivery techniques to apply a novel contrast agent for the study of the cholinergic system, a neurochemical pathway important for motor control mechanisms in both the central and peripheral nervous systems. Kinetic modeling of probe distributions revealed intrinsic localization of cholinergic enzymes. Finally, we applied related neuroimaging tools to an animal model of substance abuse, a pathology for which brain-body interactions are particularly engaged but underappreciated. We designed a study to investigate the role of the insula, a cortical mediator of peripheral physiological signals, in responses to opioid exposure. With molecular imaging approaches, we show the insula shapes drug-dependent brain phenotypes and physiological responses during substance exposure and withdrawal. In all, this work serves as a demonstration of the power of quantitative neuroimaging methods for multifaceted investigation of brain and body relationships.

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Ali Abed, Hussain ;

Abstract: A new method for the surface functionalization of redox active compounds onto carbon electrodes via a cupper catalyzed Diels-Alder reaction has been previously investigated by Leroux et.al, were they showed that under mild conditions and short reaction times, the surface functionalization of substituted with an alkyl chain resulted in high surface coverage on the electrode with good electrical properties. The research presented in this report aims to extend the scope of the Diels-Alder surface functionalization employing other redox active compounds primarily targeting future applications towards heterogenous electrocatalysis. Glassy carbon electrode which, due the large abundance of sp2-hybridized carbons, makes them ideal for Diels-Alder functionalization.The dienophile in the immobilization protocol is a terminal alkynyl ester. Out of the six compounds we initially intended to synthesis we successfully prepared four. For the three synthesised redox active species, electrochemical characterisations were performedfor two of them after surface immobilization, and for one in solution using cyclic voltammetry. The study proved that the surface immobilization was successful with a surface coverage of 2.84 x 10 -11 mol/cm2 for anodic current and 4.49 x 10 -11 mol/cm2 for cathodic current for 1. Compared to the surface coverage reported by Leroux et.al. of (3.31 ± 0.22) x 10 -10 mol/cm2, which is a 10-fold higher than what this study found.The surface coverage for 5 was measuredto 2.36 x 10 -11 mol/cm2 for anodic current and 3.18 x 10 -11 mol/cm2 for the cathodic current. The obtained surface coverage of these compounds were lower than those reported in the published results by Leroux et.al. Further investigation into the surface immobilization procedure is necessary to identify the factors causing the low surface coverage.

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Hamilton, Mason D ;

Abstract: compounds are some of the most synthetically versatile compounds in organic chemistry due to the many valuable transformations of the C-B bond. This synthetic versatility combined with the pharmacophoric nature of has led to an increased interest in the one-pot difunctionalization of vinyl arenes using CO2 and . Recently, much progress has been made to improve the scope and versatility of boracarboxylation reactions to now include electron-deficient and α-methyl substituted vinyl arenes. However, the potential transformations of boracarboxylated products have remained unexplored. Here, methodologies to transform the β-aryl alkylboronic ester into new C-C, C-N, and C-X bonds will be described. Medically relevant 2,3-diarylpropionic acids can now be accessed via a two-step protocol consisting of boracarboxylation of a vinyl arene followed by a palladium(0)-catalyzed . This methodology provides access to both the α- and β-regioisomers independently whereas traditional strategies to access these compounds afford only one regioisomer, and in most cases, a mixture of regioisomers. Interesting biaryl and heterocyclic products can be accessed and to demonstrate the synthetic utility of this protocol, a glucagon receptor antagonist was synthesized in 4 less steps than the previously reported method while maintaining similar yields. The transformative capability of boracarboxylated products is further demonstrated through a base-_x005f_x0002_and external oxidant-free copper(II)-catalyzed amination to generate β2-amino acid derivatives. While the β-carboxylic acid was intolerable to the conditions, protection via esterification or amidation allowed for successful amination of the alkylboronic ester to occur. Amination of two bora-NSAIDs, bora-ibuprofen and bora-naproxen, was successful and a number of cyclic and acyclic amines are suitable for the transformation. Preliminary mechanistic work suggests that this amination does not proceed through a free-radical intermediate but rather a two-electron pathway. Finally, a novel halogenation of boracarboxylated products is achieved to generate the corresponding β-aryl alkyl halides. This methodology is performed in a base, metal, and additive free manner that utilizes cheap and readily available sources of electrophilic halide. Both bromination and iodination are demonstrated and can be achieved on a variety of electron-rich and electron-poor boracarboxylated products and can subsequently undergo amination to provide an alternative route to β2-amino acid derivatives. Mechanistic experiments suggest that the β-carboxylic acid is required to achieve the activation of the C-B bond. Radical trapping experiments also indicate that this transformation may occur through the formation of an alkyl radical although this is unlikely.

Keywords: Boracarboxylation ; alkylboronic ester ; ; oxidative amination ; 2,3-diarylpropionic acid ; β2-amino acid

Purchased from AmBeed: ; ; 128-37-0 ; ;

Giménez-Warren, Javier ; Pe?a, álvaro ; Heredero, Juan , et al. DOI:

Abstract: Ionizable lipids are an essential component of lipid nanoparticles (LNPs) for an efficient mRNA delivery. However, optimizing their chemical structures for high protein expression, efficient endosomal escape, and selective organ targeting remains challenging due to complex structure-activity relationships and multistep synthesis. In this study, we introduce a rapid, high-throughput platform for screening ionizable lipids using a two-step, scalable synthesis involving a one-pot 3-component click-like reaction. This method, herein known as the STAAR approach, standing for Sequential Thiolactone Amine Acrylate Reaction, allowed for the combinatorial synthesis and in vivo screening of 91 novel lipids, followed by a structure-activity study. This led to the development of CP-LC-0729, an ionizable lipid that significantly surpasses the benchmark in protein expression while showing no in vivo toxicity. Additionally, the STAAR lipid platform was further validated by incorporating a one-step strategy to yield a permanently cationic lipid which was tested following a fifth-lipid formulation strategy. The in vivo results showed a highly selective lung delivery with a 32-fold increase in protein expression, outperforming current endogenous targeting strategies. All these findings underscore the potential of lipid CP-LC-0729 and the STAAR lipid platform in advancing the efficiency and specificity of mRNA delivery systems, while also advancing the development of new ionizable lipids.

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Thomson, Brodie ;

Abstract: Sulfur(IV) fluorides are powerful synthetic reagents typically used in the fluorination of small molecules. Traditional examples, including SF4 and DAST, were primarily applied in the deoxyfluorinations of alcohols, carbonyls and carboxylic acids. More recent sulfur(IV) fluoride analogues, including thionyl fluoride and XtalFluor-E? , display unique reactivity relative to DAST and SF4, yet have rarely been applied outside of similar organic transformations. In this thesis, the unique reactivities of thionyl fluoride and XtalFluor-E? were investigated and utilised towards the synthesis of acyl fluorides, sulfonyl fluorides, sulfinyl fluorides, and arylaminooxetanes. Chapter 2 describes the utilization of thionyl fluoride in a carboxylic acid activation strategy to synthesize acyl fluorides. The desired products were synthesized in high yields (60–99%) under mild conditions and quantified either in solution using 19F NMR spectroscopy or isolated in a column-free protocol. Chapter 3 describes the efforts made in improving the synthesis of sulfonyl fluorides and sulfinyl fluorides. In one transformation, sulfonic acids were derivatized in a DMF-promoted, thionyl fluoride-mediated fluorination, affording sulfonyl fluorides in high yields (80-99%). A complementary strategy utilising XtalFluor-E? accessed the same products in good isolated yields (41-94%), but milder conditions. Thionyl fluoride was also used to transform sulfinic acids to sulfinyl fluorides in a one-pot strategy, accessing sulfinyl fluorides in high crude yields (75-98%) quantified by 19F NMR spectroscopy. This represents the first general method reported towards their synthesis. Chapter 4 describes an expedited route towards the synthesis of arylamino-oxetanes via the XtalFluor-E?-mediated activation of 3-aryloxetan-3-ols. The optimised protocol accessed arylamino-oxetanes under mild conditions and reduced the number of steps required in their syntheses (between 2-6) compared to current literature procedures. This represents the shortest and simplest route towards their synthesis, accessing the desired products in 34-97% isolated yields. Chapter 6 is a distinct chapter in collaboration with Delic Laboratories, UBC and BAT, in which the light-induced degradation of CBD solutions was investigated. CBD-hydroxyquinone was identified to undergo a light-induced photo-isomerisation to form a previously unidentified cannabinoid intermediate. Both experimental and computation studies identified this intermediate reacts rapidly with oxygen to form a multitude of products in solution.

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Qing Yun Li ; Leigh Anna Hunt ; Kalpani Hirunika Wijesinghe , et al. DOI:

Abstract: Strong photoinduced oxidants are important to organic synthesis and solar energy conversion, to chemical fuels or electric. For these applications, visible light absorption is important to solar energy conversion and long-lived excited states are needed to drive catalysis. With respect to these desirable qualities, a series of five 5,6-dicyano[2,1,3]benzothiadiazole (DCBT) dyes are examined as organic chromophores that can serve as strong photooxidants in catalytic systems. The series utilizes a DCBT core with aryl groups on the periphery with varying electron donation strengths relative to the core. The dyes are studied via both steady-state and transient absorption and emission studies. Additionally, computational analysis, voltammetry, crystallography, and absorption spectroelectrochemistry are also used to better understand the behavior of these dyes. Ultimately, a strong photooxidant is arrived at with an exceptionally long excited state lifetime for an organic chromophore of 16 μs. The long-lived excited state photosensitizer is well-suited for use in catalysis, and visible light driven photosensitized water oxidation is demonstrated using a water-soluble photosensitizer.

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ; ; 51364-51-3 ; 538-75-0 ; 584-08-7 ; 1122-91-4 ; 123-30-8 ; 108-88-3 ; 109-77-3 ; 64-19-7 ; 603-35-0

Iram Muzaffar ;

Abstract: Over the years bacteria have developed resistance against antibiotics. Overuse and misuse of antibiotics is one of the main reasons of this increased bacterial resistance. A recently discovered peptide antibiotic known as teixobactin has shown potent activity against Gram-positive bacteria including methicillin-resistant Staphylococcus. aureus (MRSA), Mycobacterium tuberculosis, and vancomycin-resistant enterococci, (VRE). The structure of teixobactin consists of several uncommon amino acids including D-amino-acids and L-allo-enduracididine. L-allo-Enduracididine is a unique amino acid residue consisting of a 5-membered guanidine ring, which offers a great challenge for its synthesis. Most of the reported syntheses of L-allo-enduracididine are lengthy and consist of a lack of stereoselectivity and overall low yields, which stresses the need to develop a more efficient synthetic route to enduracididine using readily available reagents.A synthetic strategy was proposed to construct the 5-membered cyclic guanidine structure using a C-H amination reaction catalyzed by Rh2(esp)2 as the key step. For this purpose, attempts to synthesize various arginine derivatives bearing a 2,2,2-trichloroethoxysulfonyl- (Tces-) protected guanidine were conducted by condensing isothiourea 21 with different derivatives of L-ornithine. First, 2,2,2-trichloroethylsulfamate (24) was synthesized from chlorosulfonyl isocyanate (CSI) with 57% yield. S,S-Dimethyl-N-(2,2,2-trichloroethoxysulfonyl)carbonimidodithionate (25) was made from 24 in 89% yield, which was consequently converted to S-Methyl-N-(2,2,2-trichloroethoxysulfonyl)isothiourea (21) in 94 % yield. Ester derivatives of L-ornithine were synthesized, including N-(δ-tert-butoxycarbonyl)-N-(α-([fluoren-9-yl]methoxy)carbonyl)-L-ornithine methyl ester (28) in 80% yield, and N-(δ-tert-butoxycarbonyl)-N-(α-([fluoren-9-yl]methoxy)carbonyl-L-ornithine allyl ester (34) in 93 % yield. Removal of the Boc protecting group was followed by the attempted coupling of the L-ornithine derivatives with 21, which was unsuccessful and instead gave product whose NMR data was consistent with the formation of a lactam (38) resulting from reaction of the ?-amino group with the ester. C-H amination was attempted on L-Ornithine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl], methyl ester (41) by using Rh2(esp)2 which gave a complex mixture of compounds. The presented strategy could be used in the future for synthesizing protected arginine derivatives by modifications in the starting molecules. These would serve as substrates for making nitrogen-based heterocyclic compounds via C-H amination by exploring different Rh based catalysts.

Purchased from AmBeed: ; ; ; ; 127-19-5 ;

Product Details of [ 1122-58-3 ]

CAS No. :1122-58-3 MDL No. :MFCD00006418
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :C5NH4N(CH3)2 InChI Key :VHYFNPMBLIVWCW-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :14284
Synonyms :

Calculated chemistry of [ 1122-58-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.44
TPSA : 16.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.65 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 6.4 mg/ml ; 0.0524 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 0.995 mg/ml ; 0.00815 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 1122-58-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P262-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P310-P304+P340+P311-P305+P351+P338+P310-P308+P311-P332+P313-P361+P364-P391-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301+H331-H310-H315-H318-H370-H411 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1122-58-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1122-58-3 ]

[ 1122-58-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 1122-58-3 ]
  • [ 4263-52-9 ]
  • 2-(4-dimethylamino-1-pyridinium)-1-ethanesulfonate [ No CAS ]
  • 2
  • [ 1122-58-3 ]
  • [ 3144-09-0 ]
  • [ 24424-99-5 ]
  • [ 121-44-8 ]
  • [ 147751-16-4 ]
  • 3
  • [ 1122-58-3 ]
  • [ 32707-89-4 ]
  • [ 538-75-0 ]
  • [ 2243-42-7 ]
  • 2-Phenoxy-benzoic acid 3,5-bis-trifluoromethyl-benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% In dichloromethane; at 0 - 20℃; EXAMPLE 13 2-Phenoxy-benzoic acid 3,5-bis-trifluoromethyl-benzyl ester To a solution of 118 mg (0.55 mmol) 2-phenoxybenzoic acid and 122 mg (0.50 mmol) 3,5 bis(trifluoromethyl)benzyl alcohol in 1.5 ml dichloromethane at 0 C. was added a solution of 124 mg (0.60 mmol) 1,3-dicyclohexylcarbodiimide and 7 mg (0.06 mmol) 4-dimethylaminopyridine in 1 ml dichloromethane.. The ice bath was removed and stirring was continued at room temperature overnight.. The solvent was removed in vacuo and the residue re-dissolved in diethyl ether, filtered and evaporated.. The residue was purified by flash chromatography to give 70 mg (32%) of the title compound as white crystals. MS m/e (%): 440 (M+, 51), 347 (39), 227 (36), 197 (100).
  • 4
  • [ 1122-58-3 ]
  • [ 76-83-5 ]
  • [ 48149-72-0 ]
  • [ 258854-17-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In pyridine; water; Route b: 1-O-(2-propenyl)-6-O-triphenylmethyl-alpha-D-galactose (III) The Compound (II)(11.1 g, 50.2 mmol) was dissolved in 50 mL of anhydrous pyridine. To the solution, 16.8 g (60.2 mmol) of tritylchloride and 614 mg (5.02 mmol) of p-dimethylaminopyridine (DMAP) were added. The mixture was allowed to react for 24 hours at 40 C. while stirring. Then, the reaction was quenched by addition of 100 mL of cold water, and then extracted with ethyl acetate (3*200 mL). The organic layers were combined, neutralized to pH 4 with 1.0N hydrochloric acid, washed with brine (2*200 mL), dried over anhydrous sodium sulfate, filtered, concentrated in vacuo, and purified by silica gel flash chromatography (chloroform: methanol=20:1?15:1) to give a pale yellowish oily substance (yield:21.3 g, 46.1 mmol, recovery 91.8%). [alpha]D=+64.2 (c 1.48, CHCl3)
  • 5
  • [ 1122-58-3 ]
  • [ 6638-79-5 ]
  • [ 154775-43-6 ]
  • [ 301186-40-3 ]
YieldReaction ConditionsOperation in experiment
With 1,2-dichloro-ethane; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; Step B 1-(tert-Butoxycarbonyl)-4-(3-(4-fluorophenyl)-3-oxopropyl)piperidine Molecular sieve pellets (4 A), N,O-dimethylhydroxylamine hydrochloride (227 mg, 3.32 mmol), and DIEA (0.41 mL, 0.30 g, 2.4 mmol) were added to a solution of 3-(1-(tert-butoxycarbonyl)piperidin-4-yl)propionic acid (500 mg, 1.94 mmol, from Step A) in 1,4-dioxane (10 mL). 4-(Dimethylamino)pyridine (57 mg, 0.47 mmol) and EDC (483 mg, 2.52 mmol) were added and the mixture was stirred for 16 h at rt. The mixture was partitioned between EtOAc (50 mL) and 1 N aq. HCl (50 mL). The aqueous layer was extracted with EtOAc (50 mL). The organic layers were washed with sat'd NaCl (30 mL), dried (Na2SO4), decanted, and evaporated to give 583 mg of N-methoxy-N-methyl-3-(1-(tert-butoxycarbonyl)piperidin-4-yl)propionamide.
  • 6
  • [ 1122-58-3 ]
  • [ 6338-41-6 ]
  • [ 90345-66-7 ]
YieldReaction ConditionsOperation in experiment
With pyridine; acetic anhydride; In dichloromethane; toluene; (a) 5-Acetoxymethylfuran-2-carboxylic acid A mixture of 5-hydroxymethylfuran-2-carboxylic acid (5.90 g), dry dichloromethane (100 ml), pyridine (6.71 ml), 4-dimethyl-aminopyridine (507 mg), and acetic anhydride (4.21 ml) was stirred for 2 hours at room temperature. The mixture was diluted with ethyl acetate and washed with 5M hydrochloric acid and brine (3 times), dried (MgSO4), and evaporated. The residue was re-evaporated twice from dry toluene to give the title acid as a solid (5.00 g); deltaH [(CD3)2 CO) 2.05 (3 H, s), 5.11 (2 H, s), 6.62 (1 H, d, J 4 Hz), 7.17 (1 H, d, J 4 Hz) and 8.31 (1 H, br s).
  • 7
  • [ 75-44-5 ]
  • [ 1122-58-3 ]
  • [ 1193-24-4 ]
  • [ 1193-21-1 ]
YieldReaction ConditionsOperation in experiment
In water; acetonitrile; EXAMPLE 5 To a stirred mixture of <strong>[1193-24-4]4,6-dihydroxypyrimidine</strong> (5.18 g, 1 equivalent) and 4-(N,N,-dimethylamino)pyridine (0.55 g, 0.1 equivalent) in acetonitrile (100 ml) was added phosgene (28 g, 19.7 ml, 6.2 equivalents) in two aliquots. The resulting mixture was stirred for 10 minutes at room temperature and was then stirred for 4 hours at 55 C. The reaction mixture was purged with air after which water (200 ml) was added. The resulting mixture was extracted with dichloromethane (3*100 ml). The organic extracts were combined, washed with water (100 ml), dried over magnesium sulphate and evaporated to dryness to leave 4,6-dichloropyrimidine (4.63 g).
  • 8
  • [ 1122-58-3 ]
  • [ 7783-99-5 ]
  • [ 14172-90-8 ]
  • (4-N,N-dimethylaminopyridyl)(nitro)cobalt(III) tetraphenylporphyrin [ No CAS ]
  • 9
  • [ 1122-58-3 ]
  • [ 60827-45-4 ]
  • [ 942209-56-5 ]
  • 10
  • [ 1122-58-3 ]
  • [ 39028-27-8 ]
  • [ 16806-35-2 ]
  • [ 1178574-43-0 ]
  • 11
  • [ 1122-58-3 ]
  • [ 39028-27-8 ]
  • [ 5051-06-9 ]
  • [ 1178574-41-8 ]
  • 12
  • [ 1122-58-3 ]
  • [ 37688-96-3 ]
  • C28H48N4(2+)*2Br(1-) [ No CAS ]
  • 13
  • [ 1122-58-3 ]
  • 1'-(2-hydroxyethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indolin]-8-ol [ No CAS ]
  • [ 63521-92-6 ]
  • 3',3'-dimethyl-6-nitro-1'-(2-(pent-4-enoyloxy)ethyl)spiro[chromene-2,2'-indolin]-8-yl pent-4-enoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% In dichloromethane; 3',3'-dimethyl-6-nitro-1'-(2-(pent-4-enoyloxy)ethyl)spiro[chromene-2,2'-indolin]-8-yl pent-4-enoateor spiropyran was synthesized according to [15] with the following modifications made tothe amounts of reagents and purification methods. To an oven dried round bottom flask,1'-(2-hydroxyethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indolin]-8-ol (3.0 g, 8.14 mmol, 1 equiv)and 4-dimethylaminopyridine (0.099 g, 0.814 mmol, 0.1 equiv.) were dissolved in dry dichloromethane(40 mL). The dark green suspension was stirred and <strong>[63521-92-6]4-pentenoic anhydride</strong> (3.20 mL, 17.51 mmol,2.15 equiv) was added in 3 separate aliquots, with 15 min between each addition. The reaction wasstirred overnight, resulting in a magenta-purple solution. The mixture was extracted with concentratedsodium bicarbonate solution (1 x 75 mL), 1 N hydrochloric acid (1 x 75 mL), water (2 x 75 mL)and brine (1x 75 mL) before drying over sodium sulfate. The crude product was collected fromrotary evaporation as crude purple oil. Boiling petroleum ether (300 mL) was poured into the oil,then the solution was hot filtered and let stand to develop yellow-green crystalline SP (3.21 g, 74%).Characterization matched the compound reported in literature [15].
  • 14
  • [ 1122-58-3 ]
  • [ 24424-99-5 ]
  • [ 1187449-01-9 ]
  • tert-butyl (4-bromo-5-chloropyridin-2-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; A. tert-butyl (4-bromo-5-chloropyridin-2-yl)carbamate, cpd 148a A solution of <strong>[1187449-01-9]4-bromo-5-chloropyridin-2-amine</strong> (2 g, 9.64 mmol), di-tert-butyldicarbonate (4.21 g, 19.28 mmol), TEA (2.93 g, 28.92 mmol), N,N-dimethylpyridin-4-amine (117.8 mg, 0.96 mmol) in CH2Cl2 (20 mL) was stirred at rt for 2 h. The mixture was diluted with water (40 mL) and extracted with CH2Cl2 (40 mL*3). The combined organic layers were dried (MgSO4), filtered, and the filtrate concentrated to give the crude product as a white solid. The crude product was purified by FCC (petroleum ether/ethyl acetate=100:0 to 70:30). The solvents were evaporated to afford the title compound as a white solid (1.2 g).
  • 15
  • [ 1122-58-3 ]
  • [ 37688-96-3 ]
  • C21H38BrN2(1+)*Br(1-) [ No CAS ]
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