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100827-77-8

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Basic Information
CAS No.: 100827-77-8
Name: 2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene
Article Data: 1
Molecular Structure:
Molecular Structure of 100827-77-8 (2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene)
Formula: C15H14ClNO3S
Molecular Weight: 323.79
Synonyms: 2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene;2-Thiophenepropanoic acid, 5-aMino-4-(2-chlorobenzoyl)-, Methyl ester;5-AMino-4-(2-chlorobenzoyl)-2-thiophenepropanoic Acid Methyl Ester
Density: 1.345 g/cm3
Boiling Point: 505.9 °C at 760 mmHg
Flash Point: 259.7 °C
PSA: 97.63000
LogP: 3.90150
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Specification

The CAS registry number of 2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene is 100827-77-8. The systematic name is methyl 3-{5-amino-4-[(2-chlorophenyl)carbonyl]thiophen-2-yl}propanoate. In addition, the molecular formula is C15H14ClNO3S and the molecular weight is 323.79. What's more, it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 2.39; (2)ACD/LogD (pH 5.5): 2.39; (3)ACD/LogD (pH 7.4): 2.39; (4)ACD/BCF (pH 5.5): 38.52; (5)ACD/BCF (pH 7.4): 38.52; (6)ACD/KOC (pH 5.5): 474.99; (7)ACD/KOC (pH 7.4): 474.99; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 97.63 Å2; (12)Index of Refraction: 1.616; (13)Molar Refractivity: 84.15 cm3; (14)Molar Volume: 240.5 cm3; (15)Polarizability: 33.36 ×10-24cm3; (16)Surface Tension: 54.1 dyne/cm; (17)Density: 1.345 g/cm3; (18)Flash Point: 259.7 °C; (19)Enthalpy of Vaporization: 77.56 kJ/mol; (20)Boiling Point: 505.9 °C at 760 mmHg; (21)Vapour Pressure: 2.34E-10 mmHg at 25°C.

Preparation of 2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene: it can be prepared by methanol and 3-[5-amino-4-(2-chloro-benzoyl)-thiophen-2-yl]-propionic acid. This reaction will need reagent H2SO4. The reaction time is 18 hours with ambient temperature. The yield is about 45%.

2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene can be prepared by methanol and 3-[5-amino-4-(2-chloro-benzoyl)-thiophen-2-yl]-propionic acid.

Uses of 2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene: it can be used as intermediate in the preparation of platelet-activating factor (PAF) antagonists. In addition, it can react with bromoacetyl bromide to get 2-bromoacetylamino-6-(2-carbomethoxyethyl)-3-(2-chlorobenzoyl)thiophene. This reaction will need reagent aq. NaHCO3 and solvent toluene. The reaction time is 1.5 hours at reaction temperature of 40-50 °C. The yield is about 92%.

2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene can react with bromoacetyl bromide to get 2-bromoacetylamino-6-(2-carbomethoxyethyl)-3-(2-chlorobenzoyl)thiophene

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(CCC(=O)OC)sc1N)c2ccccc2Cl
(2)InChI: InChI=1/C15H14ClNO3S/c1-20-13(18)7-6-9-8-11(15(17)21-9)14(19)10-4-2-3-5-12(10)16/h2-5,8H,6-7,17H2,1H3
(3)InChIKey: LZTUUSFBUKOHGQ-UHFFFAOYAX