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Chemical Structure| 13831-31-7 Chemical Structure| 13831-31-7
Chemical Structure| 13831-31-7

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CAS No.: 13831-31-7

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Product Details of [ 13831-31-7 ]

CAS No. :13831-31-7
Formula : C4H5ClO3
M.W : 136.53
SMILES Code : O=C(Cl)COC(C)=O
MDL No. :MFCD00011535
InChI Key :HZDNNJABYXNPPV-UHFFFAOYSA-N
Pubchem ID :26297

Safety of [ 13831-31-7 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314-H335
Precautionary Statements:P261-P280-P305+P351+P338-P310
Class:8
UN#:3265
Packing Group:Ⅱ

Calculated chemistry of [ 13831-31-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 0
Fraction Csp3 0.5
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 27.62
TPSA ?

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

43.37 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.45
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

0.69
Log Po/w (WLOGP)?

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

0.31
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.

-0.09
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

0.64
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.6

Water Solubility

Log S (ESOL):?

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

-0.92
Solubility 16.3 mg/ml ; 0.119 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.

-1.18
Solubility 9.06 mg/ml ; 0.0664 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

-0.9
Solubility 17.4 mg/ml ; 0.127 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.

-6.64 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

1.0 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)

 1.73

Application In Synthesis of [ 13831-31-7 ]

* 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 [ 13831-31-7 ]

[ 13831-31-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 106877-31-0 ]
  • [ 13831-31-7 ]
  • [ 195724-01-7 ]
  • 2
  • [ 1591-38-4 ]
  • [ 13831-31-7 ]
  • 2-(acetoxyacetylamino)-6-methoxybenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane; EXAMPLE 12 Preparation of 2-(acetoxyacetylamino)-6-methoxybenzamide: To a solution of <strong>[1591-38-4]2-amino-6-methoxybenzamide</strong> (1.7 g) in methylene chloride (20 ml) is added pyridine (1.6 ml), and thereto is added dropwise acetoxyacetyl chloride (1.1 ml) which is cooled in an ice bath. The mixture is stirred at room temperature for 2 hours, and thereafter, the solvent is distilled off under reduced pressure. The resulting crude crystals are washed with water and then are recrystallized from ethanol to give the title compound (2.1 g) having the following physical properties. Melting point: 163 -165 C. IR (KBr) υ: 3465, 3195, 1750, 1695, 1650, 1605, 1520, 1470, 1440, 1395, 1235, 1095, 1080, 925, 815, 785, 540 cm-1. NMR (DMSO-d6) δ: 11.45 (1 H, brs), 8.05-6.84 (3 H, m), 7.91 (2 H, brs), 4.60 (2 H, s), 3.82 (3 H, s), 2.20 (3 H, s)
  • 3
  • [ 1591-37-3 ]
  • [ 13831-31-7 ]
  • 2-(acetoxyacetylamino)-6-methoxybenzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane; EXAMPLE 13 Preparation of 2-(acetoxyacetylamino)-6-methoxybenzonitrile: To a solution of <strong>[1591-37-3]2-amino-6-methoxybenzonitrile</strong> (3.7 g) in methylene chloride (50 ml) is added pyridine (2.4 ml), and thereto is added dropwise acetoxyacetyl chloride (2.7 ml) which is cooled in an ice bath. The mixture is stirred at room temperature for 1 hour, and thereafter, the solvent is distilled off under reduced pressure. The resulting crude crystals are washed with water and ether and then are recrystallized from ethanol to give the title compound (5.4 g) having the following physical properties. Melting point: 131 -132 C. IR (KBr) upsilon: 3435, 3210, 3095, 3070, 2220, 1775, 1695, 1610, 1590, 1555, 1485, 1460, 1440, 1425, 1390, 1380, 1305, 1275, 1245, 1220, 1100, 970, 845, 795, 740, 725 cm-1. NMR (DMSO-d6) delta: 9.94 (1 H, brs), 7.54-6.96 (3 H, m), 4.65 (2 H, s), 3.85 (3 H, s), 2.10 (3 H, s).
  • 4
  • [ 20876-36-2 ]
  • [ 13831-31-7 ]
  • [ 1082990-36-0 ]
YieldReaction ConditionsOperation in experiment
60.7% With pyridine; In dichloromethane; at -40 - 20℃;Cooling with acetone-dry ice; Step 1 Acetic acid (2-oxo-2,3-dihydro-1H-indol-5-ylcarbamoyl)-methyl ester 5-Amino-1,3-dihydro-indol-2-one 30c (500 mg, 3.38 mmol) was dissolved in 10 ml of dichloromethane under stirring at room temperature, and pyridine (470 mul, 5 mmol) was added to the solution at -40° C. in a dry ice-acetone bath. Acetic acid chlorocarbonylmethyl ester (473 mg, 3.48 mmol) was dissolved in 10 ml of dichloromethane, the resulting solution was added dropwise to the above reaction solution. Upon completion of the addition, the dry ice-acetone was removed, and the reaction mixture was allowed to warm up to room temperature and stirred overnight. After thin lay chromatography showed the disappearance of starting materials, the reaction mixture was filtered. The filter cake was washed with water (10 ml*3) and recrystallized to obtain the title compound acetic acid (2-oxo-2,3-dihydro-1H-indol-5-ylcarbamoyl)-methyl ester 44a (510 mg, yield 60.7percent) as a yellow solid.
60.7% With pyridine; In dichloromethane; at -40 - 20℃; 5-Amino-1,3-dihydro-indol-2-one 30c (500 mg, 3.38 mmol) was dissolved in 10 ml of dichloromethane under stirring at room temperature, and pyridine (470mul, 5 mmol) was added to the solution at -40°C in a dry ice-acetone bath. Acetic acid chlorocarbonylmethyl ester (473 mg, 3.48 mmol) was dissolved in 10 ml of dichloromethane, the resulting solution was added dropwise to the above reaction solution. Upon completion of the addition, the dry ice-acetone was removed, and the reaction mixture was allowed to warm up to room temperature and stirred overnight. After thin lay chromatography showed the disappearance of starting materials, the reaction mixture was filtered. The filter cake was washed with water (10 ml.x.3) and recrystallized to obtain the title compound acetic acid (2-oxo-2,3-dihydro-1H-indol-5-ylcarbamoyl)-methyl ester 44a (510 mg, yield 60.7percent) as a yellow solid. MS m/z (ESI): 247.7[M-1]
  • 5
  • [ 24033-49-6 ]
  • [ 13831-31-7 ]
  • 3,6-dimethyl-4-acetoxyacetyl-3,4-dihydro-2H-1,4-benzoxazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With potassium carbonate; In benzene; at 20℃; for 1.5h; General procedure: Acetoxyacetyl chloride (17.6 mmol) was slowly added to a mixture of K2CO3(15.2 mmol), compound 2 (14 mmol) and benzene (34 mL) at room temperature. TLC monitored the reaction. Then the mixture was cooled, washed with water, and filtered.The filtrate was washed and dried over magnesium sulfate anhydrous. Benzene was removed under vacuum. The crude products were recrystallized with EtOAc and light petroleum. The physical and spectra data of the compounds 3a-f were as follows
 

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