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Basic Information
CAS No.: 202467-69-4
Name: Side Chain for Ertapenem
Molecular Structure:
Molecular Structure of 202467-69-4 (Side Chain for Ertapenem)
Formula: C20H19N3O7S
Molecular Weight: 445.453
Synonyms: 1-Pyrrolidinecarboxylicacid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-,1-[(4-nitrophenyl)methyl] ester, (2S-cis)-;1-Pyrrolidinecarboxylicacid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-,1-[(4-nitrophenyl)methyl] ester, (2S,4S)-;
EINECS: 606-474-0
Density: 1.5g/cm3
Boiling Point: 749.6 °C at 760 mmHg
Flash Point: 407.1 °C
PSA: 180.56000
LogP: 3.47510
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Chemistry

Structure of 3-[[[(2S,4S)-4-Mercapto-1-(4-nitrobenzyloxy)carbonyl-2-pyrrolidinyl]carbonyl]amino]benzoic acid  (CAS NO.202467-69-4):
                              
Empirical Formula: C20H19N3O7S
Molecular Weight: 445.4458 g/mol
H bond acceptors: 10
H bond donors: 2
Freely Rotating Bonds: 9
Polar Surface Area: 180.56Å2
Molar Refractivity: 111.46 cm3
Molar Volume: 296.3 cm3
Index of Refraction: 1.675
Density: 1.5 g/cm3
Flash Point: 407.1 °C
Enthalpy of Vaporization: 114.65 kJ/mol
Boiling Point: 749.6 °C at 760 mmHg
Vapour Pressure: 1.33E-23 mmHg at 25 °C
Product Categories: Pharmaceutical Intermediates
SMILES: c1cc(cc(c1)NC(=O)C2CC(CN2COC(=O)c3ccc(cc3)[N+](=O)[O-])S)C(=O)O
InChI: InChI=1/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)11-30-20(27)12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1

Uses

 3-[[[(2S,4S)-4-Mercapto-1-(4-nitrobenzyloxy)carbonyl-2-pyrrolidinyl]carbonyl]amino]benzoic acid  (CAS NO.202467-69-4) can be used for pharmaceutical intermediate.

Specification

 3-[[[(2S,4S)-4-Mercapto-1-(4-nitrobenzyloxy)carbonyl-2-pyrrolidinyl]carbonyl]amino]benzoic acid  (CAS NO.202467-69-4) also can be called Ethanol, 2,2'-[[4-[(3-ethynylphenyl)amino]-6,7-quinazolinediyl]bis(oxy)]bis- ; 1-Pyrrolidinecarboxylic acid, 2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-, 1-[(4-nitrophenyl)methyl] ester, (2S,4S)- ; Ertapenem ; 3-((2S,4S)-4-mercapto-1-((4-nitrobenzyloxy)carbonyl)pyrrolidine-2-carboxamido)benzoic acid3-[[[(2S, 4S)-4-mercapto-1-(4-nitrobenzyloxy)carbonyl-2-pyrrolidinyl]carbonyl]amino]benzoic acid ; side chain  for Ertapenem .