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Chemical Structure| 96-49-1 Chemical Structure| 96-49-1
Chemical Structure| 96-49-1

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CAS No.: 96-49-1

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4.5 *For Research Use Only !

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Product Citations      Show More

Rao, Y Bhaskara ; Ohlin, C André ;

Abstract: Potassium niobate, KNb3O8 (KNO) material is investigated as a potential anode material for sodium ion batteries owing to its layered structure and excellent electrochemical stability. However, the poor electrical conductivity of the material is addressed by surface modification with fluorine-doped carbon utilizing polyvinylidene fluoride as both a carbon and fluorine source. High resolution transmission electron microscopy results reveal that the active material is successfully embedded in the carbon matrix and X-ray photoelectron spectroscopy analysis confirms the tight attachment of carbon and fluorine bonding with the bulk material. As a result, the KNO@F–C material delivers a high reversible capacity of 173 mA h g?1 at a current density of 10 mA g?1 , a superior rate performance of 137 mA h g?1 at 200 mA g?1 and a remarkable capacitance recovery rate (>100%). In addition, the coated material exhibits 90% capacity retention, demonstrating its long term cycling stability even after 200 cycles. The enhanced electrochemical performance of the coated sample over the pristine material is attributed to its large specific surface area, and a high Na+-ion diffusion coefficient, which facilitates a rapid transfer of electrons and improves grain-to-grain conductivity.

Purchased from AmBeed:

Rao, Y Bhaskara ; Sundman, Ola ; Holmboe, Michael ; Tavajohi, Naser ; Ohlin, C André ;

Abstract: A biobased anode material for sodium-ion batteries (SIBs) was prepared through the simple pyrolysis of Scotch pine cones (Pinus sylvestris, SPC), followed by a heteroatom doping modification. The resulting nitrogen-doped hard carbon exhibited a high reversible capacity of 273 mA·h·g-1 at a current density of 25 mA·g-1 compared to the undoped material (197 mA·h·g-1 ). X-ray diffraction analysis shows that the produced hard carbon from the biomass is highly amorphous in nature, and high-resolution transmission electron microscopy images reveal the presence of localized graphite-like structures that are found to be beneficial for the storage and transport of Na+ ions during charging/discharging. Experimental results demonstrated that the increased specific surface area (SBET = 424 m2·g-1), high micropore volume (0.177 cm3·g-1 ), and expanded interlayer spacing (>3.7 ?) and a high Na+-ion diffusion coefficient (3.08 × 10-16 cm2·s -1 ) facilitated the diffusion of sodium ions, leading to a high capacity retention of 80% after 250 cycles for the SPC-N material over the undoped one, SPC (71%). This study highlights the potential of low-cost, widely available biobased Scotch pine cones as an alternative anode material to enhance the sustainability of SIB production.

Purchased from AmBeed:

Abraha, Yuel W. ; Tsai, Chih-Wei ; Langner, Ernst H. G. ;

Abstract: Zeolitic Imidazolate Frameworks (ZIFs) and ZIF derivatives can catalyze the fixation of CO2 with epoxide substrates. Herein, we report a De Novo (direct mixing) synthesis method to produce nano-sized Zn- and Co-based Multi-Linker ZIFs (termed as ML-ZIFs) with polar 2-mercaptoimidazolate (SHIm) and non-polar 2-methylimidazolate (mIm) linkers, characterized by PXRD, TGA, TEM, 1H NMR, N2 and CO2 isotherms. All the ML-ZIFs have sodalite (SOD) topologies with permanent porosity and thermal stability of up to 250 °C. Both Zn- and Co-based ML-ZIFs were efficient in the fixation of CO2 with epichlorohydrin (ECH) and propylene-oxide (PrO) substrates without co-catalyst, showing improved catalytic activity over their single-linker counterparts (ZIF-8 and ZIF-67). ML-ZIF 5Co (with Co metal center and Co(mIm)1.68(SHIm)0.32 composition) showed a maximum Turn-Over Frequency (TOF) of 893 and 787 h-1 for CO2 fixation with PrO and ECH, respectively.

Keywords: Multi-linker frameworks ; Zeolitic imidazolate frameworks (ZIFs) ; Epoxides ; CO2 fixation ; Cycloaddition ; Catalysis

Purchased from AmBeed: ;

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Product Details of [ 96-49-1 ]

CAS No. :96-49-1
Formula : C3H4O3
M.W : 88.06
SMILES Code : O=C1OCCO1
MDL No. :MFCD00005382
InChI Key :KMTRUDSVKNLOMY-UHFFFAOYSA-N
Pubchem ID :7303

Safety of [ 96-49-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H319-H373
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P305+P351+P338-P314-P337+P313-P501

Calculated chemistry of [ 96-49-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 6
Num. arom. heavy atoms 0
Fraction Csp3 0.67
Num. rotatable bonds 0
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 17.18
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

35.53 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.02
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.29
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.15
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.83
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.02
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.33

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-0.57
Solubility 23.8 mg/ml ; 0.27 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-0.6
Solubility 22.2 mg/ml ; 0.252 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.02
Solubility 92.6 mg/ml ; 1.05 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.63 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.69

Application In Synthesis of [ 96-49-1 ]

* 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.

  • Upstream synthesis route of [ 96-49-1 ]
  • Downstream synthetic route of [ 96-49-1 ]

[ 96-49-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 96-49-1 ]
  • [ 1044870-30-5 ]
  • [ 1044870-39-4 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 12 h; Compound 10A (3.26 g, 10 mmol) was added to a 100 mL single-mouth bottle.Compound 11 is ethylene carbonate (0.88 g, 10 mmol),Add 30 mL of N,N-dimethylformamide to dissolve it.At the same time, potassium carbonate (1.38 g, 10 mmol) was added.Warm the system to 110 ° C,The reaction was refluxed for 12 hours.After the reaction is over,Add 20 mL of water to the reaction system.Extract three times with dichloromethane (3*20 mL),Combine the organic phase,Dry with anhydrous sodium sulfate,filter,Distilling under reduced pressure to obtain a mixture,Purified by column chromatography (the eluent is petroleum ether / ethyl acetate,Volume ratio 2:1),A yellow solid RVX-208 (3.51 g, yield 95percent) was obtained.
References: [1] Patent: CN108484510, 2018, A, . Location in patent: Paragraph 0041.
 

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