1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid

Base Information

• Chemical Name: 1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
• CAS No.: 96449-92-2
• Molecular Formula: C12H12 Cl N O3
• Molecular Weight: 253.685
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID00372299
• ChEMBL ID: CHEMBL188253
• Mol file: 96449-92-2.mol

Synonyms:1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid;96449-92-2;1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid;CHEMBL188253;MFCD00084925;Maybridge1_007284;4-Carboxy-1-(4-Chlorobenzyl)Pyrrolidin-2-One;Oprea1_491656;1-(4-chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid;SCHEMBL4740663;HMS562D02;DTXSID00372299;TUZRKETZXNMRCF-UHFFFAOYSA-N;BBL022513;BDBM50154219;STL100231;AKOS000346536;AKOS016045148;BS-4679;BB 0217900;CS-0207312;FT-0605674;EN300-302594;F11096;A845594;F6660-4512;Z274780534;1-(4-Chloro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid, AldrichCPR;1-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxylic acid

Chemical Property of 1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.09E-10mmHg at 25°C
• Boiling Point: 496.9°C at 760 mmHg
• Flash Point: 254.3°C
• PSA: 57.61000
• Density: 1.418g/cm³
• LogP: 1.71100
• Storage Temp.: 2-8°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.0505709
• Heavy Atom Count: 17
• Complexity: 313

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T
• Statements: 25-43
• Safety Statements: 36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CN(C1=O)CC2=CC=C(C=C2)Cl)C(=O)O

Technology Process of 1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid

There total 2 articles about 1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 66.0%

2-methylenesuccinic acid (97-65-4,25119-64-6) + 4-chlorobenzylamine (104-86-9) → 1-(4-chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid (96449-92-2)

Guidance literature:

DOI:10.1248/cpb.52.63

Reference yield:

→ 1-(4-chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid (96449-92-2)

Guidance literature:

Reference yield: 78.0%

oxalyl dichloride (79-37-8) + 1-(4-chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid (96449-92-2) + N-[3-(4-Benzyl-1-piperidinyl)propyl]aniline dihydrochloride → N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorobenzyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide

Guidance literature:

oxalyl dichloride; 1-(4-chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid;

N-[3-(4-Benzyl-1-piperidinyl)propyl]aniline dihydrochloride; With triethylamine;

upstream raw materials:

2-methylenesuccinic acid

4-chlorobenzylamine

Refernces

• 1、 Imamura, Shinichi,Ishihara, Yuji,Hattori, Taeko,Kurasawa, Osamu,Matsushita, Yoshihiro,Sugihara, Yoshihiro,Kanzaki, Naoyuki,Iizawa, Yuji,Baba, Masanori,Hashiguchi, Shohei. "CCR5 antagonists as anti-HIV-1 agents. 1. Synthesis and biological evaluation of 5-oxopyrrolidine-3-carboxamide derivatives". . p. 63 - 73. Retrieved 2007/10/03.
• 2、 -. "Phenylcarboxylic acid derivatives having hetero ring". . . Retrieved 2008/06/13.