(2S)-2-[(4-chlorobenzoyl)amino]propanoic acid

Base Information

• Chemical Name: (2S)-2-[(4-chlorobenzoyl)amino]propanoic acid
• CAS No.: 63013-10-5
• Molecular Formula: C10H10ClNO3
• Molecular Weight: 227.647
• DSSTox Substance ID: DTXSID70361317
• Wikidata: Q82143601
• Mol file: 63013-10-5.mol

Synonyms:63013-10-5;N-(4-chlorobenzoyl)-L-alanine;(2S)-2-[(4-chlorobenzoyl)amino]propanoic acid;(2S)-2-[(4-chlorophenyl)formamido]propanoic acid;SCHEMBL8338918;DTXSID70361317;AKOS001015981;CS-0224393;EN300-1191972;Z56840112;T0509-1698

Chemical Property of (2S)-2-[(4-chlorobenzoyl)amino]propanoic acid

Chemical Property:

• Boiling Point: 450.1±30.0 °C(Predicted)
• PSA: 66.40000
• Density: 1.341±0.06 g/cm3(Predicted)
• LogP: 1.93380
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 227.0349209
• Heavy Atom Count: 15
• Complexity: 249

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)O)NC(=O)C1=CC=C(C=C1)Cl
• Isomeric SMILES: C[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)Cl

Technology Process of (2S)-2-[(4-chlorobenzoyl)amino]propanoic acid

There total 1 articles about (2S)-2-[(4-chlorobenzoyl)amino]propanoic 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: 74.0%

L-alanin (56-41-7,25191-17-7,18875-37-1) + 4-chloro-benzoyl chloride (122-01-0) → N-(p-chlorobenzoyl)-L-alanine (63013-10-5)

Guidance literature:

With potassium hydroxide; In water; for 13h;

DOI:10.1021/jo00366a024

Reference yield: 21.0%

N-(p-chlorobenzoyl)-L-alanine (63013-10-5) + acetic acid (64-19-7,77671-22-8) → N-acetyl-4-chlorobenzamide (30334-17-9)

Guidance literature:

With lead(IV) acetate; acetic anhydride; at 60 ℃; for 0.166667h;

DOI:10.1021/jo00366a024

Reference yield:

N-(p-chlorobenzoyl)-L-alanine (63013-10-5) → L-alanin (56-41-7,25191-17-7,18875-37-1) + para-chlorobenzoic acid (74-11-3)

Guidance literature:

With water; N-benzoyl-L-alanine amidohydrolase; Product distribution; Kinetics; substrate specifity of N-benzoyl-L-alanine amidohydrolase;

upstream raw materials:

L-alanin

4-chloro-benzoyl chloride

Downstream raw materials:

Bz(Cl)-Ala-Ser-OCH₃

4-ClBz-L-Ala-L-PheOMe

4-ClBz-D-Ala-L-AlaOMe

4-ClBz-L-Ala-L-AlaOMe