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[ CAS No. 621-23-8 ] {[proInfo.proName]}

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Chemical Structure| 621-23-8
Chemical Structure| 621-23-8
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Product Citations

Product Citations      Expand+

Tasnim, Tarannum ; Shafiei, Negin ; Laminack, Katelyn , et al. DOI:

Abstract: While charge-transfer complexes involving halogen-bonding interactions have emerged as an alternative strategy for the photogeneration of carbon radicals, examples using (fluoro)alkyl bromides are limited. This report describes adual catalytic approach for radical generation from α-bromodifluoroesters and amides under visible light irradiation. Mechanistic studies suggest that the reaction proceeds through in-situ bromide displacement using a catalytic iodide salt, generat_x005f_x0002_ing a C–I bond that can be engaged by our halogen-bonding photocatalysis platform.

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Md Mubarak Hossain ; Aslam C. Shaikh ; Jules Moutet , et al. DOI: PubMed ID:

Abstract: The direct α-arylation of carbonyl compounds using aryl halides represents a powerful method to synthesize critical building blocks for diverse useful compounds. Numerous synthetic methods exist to forge C(sp2)–C(sp3) bonds although mild and metal-free direct α-arylation of ketones remains a challenging transformation. Here we report a green-light-mediated α-arylation of ketones from readily available aryl halides via activation of a C(sp2)–X bond (X?=?I, Br, Cl) and an α-carbonyl C(sp3)–H bond in a single photocatalytic cycle. This approach is characterized by its mild reaction conditions, operational simplicity and wide functional group tolerance. Importantly, the impressive outcome of the multigram photocatalytic reaction underpins the strength of this method as a potentially practical and attractive approach for scale-up industrial purposes. The utility and scope of this reaction were further demonstrated by formal syntheses of several feedstock chemicals that are commercially expensive but critical for synthesizing numerous pharmaceutical agents.

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Product Details of [ 621-23-8 ]

CAS No. :621-23-8 MDL No. :MFCD00008385
Formula : C9H12O3 Boiling Point : -
Linear Structure Formula :(CH3O)3C6H3 InChI Key :LKUDPHPHKOZXCD-UHFFFAOYSA-N
M.W : 168.19 Pubchem ID :69301
Synonyms :
TRIMETHYL PHLOROGLUCINOL

Calculated chemistry of [ 621-23-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.92
TPSA : 27.69 ?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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.851 mg/ml ; 0.00506 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.12 mg/ml ; 0.00665 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.284 mg/ml ; 0.00169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 621-23-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 621-23-8 ]

* 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 [ 621-23-8 ]

[ 621-23-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 621-23-8 ]
  • [ 135159-25-0 ]
YieldReaction ConditionsOperation in experiment
71% The title compound was prepared using an adapted procedure for the same compound reported by Chaumeil et al.17 To a stirring solution of 1,3,5-trimethoxybenzene 7 (11.3 g, 67.2 mmol) in THF (200 mL) at 0 C, n-BuLi (45 mL, 1.60 M, 72.0 mmol) was added dropwise over 10 min. The resulting white suspension was stirred at this temperature for 2 h and then cooled to -78 C. B(OMe)3 (15.0 mL, 135 mmol) in THF (15 mL) was added dropwise over 1 h and the resulting mixture was stirred at -78 C for 1 h before being allowed to slowly warm in the cold bath to room temperature overnight. The resulting cloudy, white mixture was cooled to 0 C and water (100 mL) was added dropwise with stirring over 30 min. The mixture was poured into water (200 mL) and CH2Cl2 (300 mL) and stirred vigorously for 15 min. The phases were separated and the aqueous phase was extracted with CH2Cl2 (4×50 mL), and the combined organics were dried (Na2SO4), filtered and concentrated to provide a white powdery solid. The solid was dissolved in minimal boiling CHCl3 and a roughly equal portion of hot Et2O was added. The mixture was cooled to room temperature and placed in a -20 C freezer overnight to allow crystallization of the product. The resulting white crystals were isolated by suction, washed with cold Et2O (10 mL) and allowed to dry to provide 10.1 g (71%) of the desired boronic acid 9a. 1H NMR (400 MHz, CDCl3) delta 7.00 (s, 2H), 6.14 (s, 2H), 3.87 (s, 6H), 3.83 (s, 3H). NMR data for the synthesized compound corresponded to those reported for the title compound by Chaumeil et al.17
  • 2
  • [ 626-39-1 ]
  • [ 124-41-4 ]
  • [ 621-23-8 ]
  • [ 20469-65-2 ]
  • [ 74137-36-3 ]
  • 3
  • [ 621-23-8 ]
  • [ 15441-06-2 ]
  • [ 1242674-00-5 ]
  • 4
  • [ 100-39-0 ]
  • [ 135159-25-0 ]
  • [ 621-23-8 ]
  • [ 22807-99-4 ]
YieldReaction ConditionsOperation in experiment
Ca. 20% With bis-triphenylphosphine-palladium(II) chloride; water; sodium hydroxide; In tetrahydrofuran; at 70℃; for 24h;Inert atmosphere; General procedure: A 25 mL round bottom flask was charged with 9a (ca. 320 mg, 1.51 mmol), either anhydrous NaOH or K2CO3 (ca. 3 mmol) and Pd(PPh3)2Cl2 (1 mol %). THF (10 mL) was then added and the mixture was stirred until the boronic acid and catalyst dissolved. The resulting mixture was degassed with an Argon sparge for 30 min. Neat BnBr (120 muL, 1 mmol) was added via syringe, followed by water (2 mL) for the aqueous reactions. The resulting mixtures were stirred for 24 h at 70 C, then cooled to room temperature and quenched by the addition of satd aq NH4Cl (10 mL). The resulting mixture was extracted with CH2Cl2 (2×20 mL) and the combined organics were dried (Na2SO4), filtered and concentrated in vacuo. The title product 10 was obtained in 10% isolated yield using aqueous K2CO3 as the base and 20% using aqueous NaOH as the base. In both cases the product was isolated as a white, powdery solid following silica gel chromatography (CH2Cl2/hexanes, 1:1) of the crude mixtures. 1H NMR (400 MHz, CDCl3) delta 7.24-7.07 (m, 5H), 6.15 (s, 2H), 3.93 (s, 2H), 3.80 (s, 3H), 3.77 (s, 6H). 13C NMR (100 MHz, CDCl3) delta 159.5, 159.1, 142.5, 128.6, 128.1, 125.4, 110.6, 90.9, 55.9, 55.5, 28.5. Mp 93-94 C (lit. Mp 93-95 C). NMR and mp data for the synthesized compound corresponded to those reported by Katritzky et al.24 for the title compound.
  • 5
  • [ 621-23-8 ]
  • [ 107-75-5 ]
  • C19H32O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% Compounds 46: 7-hyroxycitronellal (140 mu, 0.75 mmol), Cu(OTf)2 (2.2 mg, 2.5 mol %), ethanethiol (108 mu, 1.5 mmol) and 1,3,5- trimethoxybenzene (42 mg, 0.25 mmol) were reacted according to method B. The mixture was stirred for 2 h at rt. After the addition of Et3SiH (116 mu, 0.75 mmol) the reaction was stirred for 1 h at room temperature. The residual material was purified by column chromatography (silica gel 40-60, hexane / ethyl acetate 80:20) affording compound 46 (64 mg, 79% yield) as a thick oil. Characterization data of compound 46: lH NMR (CDCl3/400 MHz): delta 6.13 (s, 2H), 3.80 (s, 3H), 6.79 (s, 6H), 2.60 - 2.48 (m, 2H), 1.49 - 1.24 (m, 9H), 1.21 (s, 6H), 0.93 (d, J = 6.2, Hz, 3H); 13C NMR (CDCl3/100 MHz): 6 159.0, 158.7, 112.3, 90.6, 71.1, 55.7, 55.3, 44.4, 37.3, 36.6, 32.9, 29.3, 29.2, 21.6, 20.1, 19.7; HRMS (ESI): m/z calcd for Ci9H3204 [M+H]+ 325.2373 found 325.2363.
  • 6
  • [ 621-23-8 ]
  • [ 107-75-5 ]
  • [ 75-08-1 ]
  • C21H36O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With copper(II) bis(trifluoromethanesulfonate); In 2,2,2-trifluoroethanol; at 20℃; for 2h; Compound 33: 7-hyroxycitronellal (140 mu, 0.75 mmol), Cu(OTf)2 (2.2 mg, 2.5 mol ethanethiol (108 mu, 1.5 mmol) and 1,3,5- trimethoxybenzene (42 mg, 0.25 mmol) were reacted according to method A. The mixture was stirred for 2 h at room temperature. The residual material was purified by column chromatography (silica gel 40-60, hexane / ethyl acetate 80:20) affording compound 33 (68 mg, 71% yield) as a thick oil. Characterization data of compound 33: lH NMR (CDCl3/400 MHz): delta 6.12 (s, 1H), 6.09 (s, 1H), 4.54 - 4.46 (m, 1H), 3.80 (s, 3H), 3.78 (s, 6H), 2.51 - 2.32 (m, 3H), 1.96 - 1.84 (m, 1H), 1.56 - 1.47 (m, 1H), 1.40 - 1.32 (m, 4H), 1.24 - 1.19 (m, 5H), 1.17 (s, 3H), 1.15 (s, 3H), 0.82 (t, J = 4.5 Hz, 3H); 13C NMR (CDCl3/100 MHz): delta 160.2, 159.8, 158.2, 112.4, 111.4, 91.7, 90.3, 71.0, 55.9, 55.7, 55.2, 44.2, 41.3, 38.1, 37.1, 31.4, 29.1, 26.3, 21.6, 20.0, 19.4, 15.0; HRMS (ESI): m/z calcd for C2iH3604S [M+Na]+ 407.2227 found 407.2218.
  • 7
  • [ 621-23-8 ]
  • [ 2478-38-8 ]
  • 4-(bis(2,4,6-trimethoxyphenyl)methyl)-2,6-dimethoxyphenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% General procedure: A solution of acetophenone 1 (1 mmol), SeO2 (2 mmol) and ytterbium chloride (0.3 mmol) inDMSO:H2O (9:1) (3 mL) was well stirred at 110 oC for 15 h. Then the 2-methylfuran/thiophene (2or 3) was added to the reaction mixture at room temperature and stir again for 10 min at 70 oC. Aftercompletion of the reaction, the reaction mixture brought to room temperature, and it was filteredthrough a short pad of Celite, excess SeO2 and other selenium-containing byproducts were removedby adsorption on Celite. Water was added to the filtrate and the mixture was extracted withdichloromethane. The combined organic layers were dried over anhydrous Na2SO4, concentrated invacuo and purified by chromatography on silica gel to afford required products (4 or 5). Therecovered catalyst was obtained from the aqueous layer after removing water.
  • 8
  • [ 621-23-8 ]
  • [ 3032-81-3 ]
  • [ 104-15-4 ]
  • C15H14Cl2IO3(1+)*C7H7O3S(1-) [ No CAS ]
  • 9
  • [ 621-23-8 ]
  • [ 6914-71-2 ]
  • C16H22O7 [ No CAS ]
  • 10
  • [ 621-23-8 ]
  • [ 104-15-4 ]
  • [ 481075-59-6 ]
  • C7H7O3S(1-)*C16H14BrF3IO3(1+) [ No CAS ]
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