3-(3-Chlorophenyl)-2-oxopropanoic acid

Base Information

• Chemical Name: 3-(3-Chlorophenyl)-2-oxopropanoic acid
• CAS No.: 96406-06-3
• Molecular Formula: C9H7ClO3
• Molecular Weight: 198.606
• European Community (EC) Number: 826-602-0
• Nikkaji Number: J964.039H
• Mol file: 96406-06-3.mol

Synonyms:3-(3-chlorophenyl)-2-oxopropanoic acid;96406-06-3;3-Chloro-a-oxo-benzenepropanoic acid;m-chlorophenylpyruvic acid;SCHEMBL5790565;3-(3-Chlorophenyl)pyruvic acid;3-Chloro-a-oxo-benzenepropanoicacid;ARJ102856;AKOS000142869;3-Chloro-alpha-oxo-benzenepropanoic acid;CS-0458404;EN300-43679;C91153

Chemical Property of 3-(3-Chlorophenyl)-2-oxopropanoic acid

Chemical Property:

• PSA: 54.37000
• LogP: 1.53620
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.0083718
• Heavy Atom Count: 13
• Complexity: 215

Purity/Quality:

98%min ^*data from raw suppliers

3-Chloro-a-oxo-benzenepropanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)CC(=O)C(=O)O
• Uses: 3-Chloro-a-oxo-benzenepropanoic Acid is used in preparation of peptides for treating resistant tumors.

Technology Process of 3-(3-Chlorophenyl)-2-oxopropanoic acid

There total 9 articles about 3-(3-Chlorophenyl)-2-oxopropanoic 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:

5-(m-chlorobenzylidene)hydantoin (28744-91-4) → 3-(3-Chlorphenyl)-2-oxopropansaeure (96406-06-3)

Guidance literature:

With sodium hydroxide; In water; at 100 ℃; for 12h; Inert atmosphere;

DOI:10.1016/j.bmcl.2015.12.094

Reference yield:

→ 3-(3-Chlorphenyl)-2-oxopropansaeure (96406-06-3)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja01347a043

Reference yield:

(Z)-2-methyl-4-(3-chlorobenzylidene)-5(4H)-oxazolone (564441-48-1) → 3-(3-Chlorphenyl)-2-oxopropansaeure (96406-06-3)

Guidance literature:

(Z)-2-methyl-4-(3-chlorobenzylidene)-5(4H)-oxazolone; With sodium hydroxide; at 80 ℃;

With hydrogenchloride; for 5h; Heating;

DOI:10.1016/j.bmcl.2004.08.024

upstream raw materials:

(Z)-2-methyl-4-(3-chlorobenzylidene)-5(4H)-oxazolone

m-Chlorobenzaldehyde

3-chlorocinnamic acid

(R)-2-amino-3-(3-chlorophenyl)propanoic acid

Downstream raw materials:

3-(3-chloro-phenyl)-3-methyl-2-oxo-butyric acid

5-Chloro-6-(3-chloro-benzyl)-pyrazine-2,3-dicarbonitrile

(2S)-2-{[3-(3-chloro-phenyl)-2-oxo-propionyl]-methyl-amino}-N-[2-(1H-indol-3-yl)-ethyl]-3-methyl-butyramide

3-(3-chlorophenyl)-N-[(1S)-2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1-methyl-2-oxoethyl]-N-methyl-2-oxopropanamide

Refernces

• 1、 Parmeggiani, Fabio,Lovelock, Sarah L.,Weise, Nicholas J.,Ahmed, Syed T.,Turner, Nicholas J.. "Synthesis of D- and L-Phenylalanine Derivatives by Phenylalanine Ammonia Lyases: A Multienzymatic Cascade Process". . p. 4608 - 4611. Retrieved 2015/04/14.