Phenylpyruvic acid - CAS 156-06-9

Catalog:	BB011196
Product Name:	Phenylpyruvic acid
CAS:	156-06-9
Synonyms:	2-oxo-3-phenylpropanoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-oxo-3-phenylpropanoic acid
Description:	Phenylpyruvic acid (CAS# 156-06-9) is a useful research chemical.
Molecular Weight:	164.16
Molecular Formula:	C9H8O3
Canonical SMILES:	C1=CC=C(C=C1)CC(=O)C(=O)O
InChI:	InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChI Key:	BTNMPGBKDVTSJY-UHFFFAOYSA-N
Boiling Point:	299.1 °C at 760 mmHg
Melting Point:	154 °C
Density:	1.257 g/cm³
Solubility:	112 mg/mL
Appearance:	Pale yellow or white crystalline powder
MDL:	MFCD00002589
LogP:	0.88280

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
EP-3835432-A1	Interleukin-4-induced gene 1 (il4i1) and respective metabolites as biomarkers for cancer	20191210
WO-2021116357-A1	Interleukin-4-induced gene 1 (il4i1) and respective metabolites as biomarkers for cancer	20191210
US-2021174983-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
WO-2021112933-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204

PMID	Publication Date	Title	Journal
25242482	20141001	Synthetic fermentation of bioactive non-ribosomal peptides without organisms, enzymes or reagents	Nature chemistry
24709313	20140528	Metabolomic analysis of biochemical changes in the plasma and urine of collagen-induced arthritis in rats after treatment with Huang-Lian-Jie-Du-Tang	Journal of ethnopharmacology
22981274	20130201	Benzoic acid and specific 2-oxo acids activate hepatic efflux of glutamate at OAT2	Biochimica et biophysica acta
22980801	20121215	Characterisation of volatile and non-volatile metabolites in etiolated leaves of tea (Camellia sinensis) plants in the dark	Food chemistry
22494897	20121012	L-Phenylalanine catabolism and L-phenyllactic acid production by a phototrophic bacterium, Rubrivivax benzoatilyticus JA2	Microbiological research

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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:	180
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.047344113
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.047344113
Rotatable Bond Count:	3
Topological Polar Surface Area:	54.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3