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[ CAS No. 13831-31-7 ] {[proInfo.proName]}

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Chemical Structure| 13831-31-7
Chemical Structure| 13831-31-7
Structure of 13831-31-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13831-31-7 ]

CAS No. :13831-31-7 MDL No. :MFCD00011535
Formula : C4H5ClO3 Boiling Point : -
Linear Structure Formula :ClCOCH2OCOCH3 InChI Key :HZDNNJABYXNPPV-UHFFFAOYSA-N
M.W : 136.53 Pubchem ID :26297
Synonyms :

Calculated chemistry of [ 13831-31-7 ]      Expand+

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 : 43.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 0.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.92
Solubility : 16.3 mg/ml ; 0.119 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 9.06 mg/ml ; 0.0664 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.9
Solubility : 17.4 mg/ml ; 0.127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 13831-31-7 ]

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

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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