3-Chloro-a-oxo-benzenepropanoic Acid - CAS 96406-06-3

Catalog:	BB062544
Product Name:	3-Chloro-a-oxo-benzenepropanoic Acid
CAS:	96406-06-3
Synonyms:	3-Chloro-α-oxobenzenepropanoic Acid; (m-Chlorophenyl)pyruvic Acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-(3-chlorophenyl)-2-oxopropanoic acid
Description:	3-Chloro-a-oxo-benzenepropanoic Acid is used in preparation of peptides for treating resistant tumors.
Molecular Weight:	198.6
Molecular Formula:	C9H7O3Cl
Canonical SMILES:	C1=CC(=CC(=C1)Cl)CC(=O)C(=O)O
InChI:	InChI=1S/C9H7ClO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChI Key:	RQLSQGBGWWZKEL-UHFFFAOYSA-N
References:	Ayral-Kaloustian, Semiramis, et al. PCT Int. Appl., (2004).

Publication Number	Title	Priority Date
KR-100818611-B1	Novel soil microorganisms, novel betatransaminases isolated from the soil microorganisms, genes encoding the betatransaminases and methods for producing optically pure betaamino acids and derivatives thereof using the same	20060818
KR-20080016287-A	Novel soil microorganisms, novel betatransaminases isolated from the soil microorganisms, genes encoding the betatransaminases and methods for producing optically pure betaamino acids and derivatives thereof using the same	20060818
WO-2006015885-A1	Amino acid dehydrogenase-derived biocatalysts	20040813
CA-2406504-A1	Method of treating resistant tumors	20020920
US-2004121965-A1	Method of treating resistant tumors	20020920
WO-2004026293-A2	Hemiasterlin derivatives for treating resistant tumors	20020920
KR-100433134-B1	Novel thermophilic microorganism and methods for producing l-type aromatic amino acids by using the same	20020305
KR-20030072067-A	Novel thermophilic microorganism and methods for producing l-type aromatic amino acids by using the same	20020305
EP-0937703-A1	Method for purifying pyruvic acid compounds	19961009
US-6348617-B1	Method for purifying pyruvic acid compounds	19961009

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	215
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.0083718
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	198.0083718
Rotatable Bond Count:	3
Topological Polar Surface Area:	54.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2