(S)-2-Hydroxy-2-phenylpropionic Acid - CAS 13113-71-8

Catalog:	BB007259
Product Name:	(S)-2-Hydroxy-2-phenylpropionic Acid
CAS:	13113-71-8
Synonyms:	(2S)-2-hydroxy-2-phenylpropanoic acid; (2S)-2-hydroxy-2-phenylpropanoic acid

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Computed Properties

IUPAC Name:	(2S)-2-hydroxy-2-phenylpropanoic acid
Description:	(S)-2-Hydroxy-2-phenylpropionic Acid (CAS# 13113-71-8) is a useful research chemical.
Molecular Weight:	166.17
Molecular Formula:	C9H10O3
Canonical SMILES:	CC(C1=CC=CC=C1)(C(=O)O)O
InChI:	InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1
InChI Key:	NWCHELUCVWSRRS-VIFPVBQESA-N
Boiling Point:	327.2 °C at 760 mmHg
Density:	1.261 g/cm³
MDL:	MFCD00067700
LogP:	0.97870

Publication Number	Title	Priority Date
JP-2018076368-A	Combination of hepatitis C virus inhibitors	20180111
CA-3074865-A1	Methods of detection using x-ray fluorescence	20170914
WO-2019055754-A1	DETECTION METHODS USING X FLUORESCENCE	20170914
EP-3681504-A1	Methods of detection using x-ray fluorescence	20170914
US-2020278346-A1	Methods of detection using x-ray fluorescence	20170914

PMID	Publication Date	Title	Journal
22264153	20120214	Structure of mandelate racemase with bound intermediate analogues benzohydroxamate and cupferron	Biochemistry
17302428	20070501	Synthesis of enantiopure (S)-2-hydroxyphenylbutanoic acid using novel hydroxy acid dehydrogenase from Enterobacter sp. BK2K	Biotechnology progress
15966725	20050628	Perturbing the hydrophobic pocket of mandelate racemase to probe phenyl motion during catalysis	Biochemistry
12148986	20020807	An enzyme library approach to biocatalysis: development of nitrilases for enantioselective production of carboxylic acid derivatives	Journal of the American Chemical Society
11846645	20020222	Asymmetric intramolecular [2 + 2] photocycloadditions: alpha- and beta-hydroxy acids as chiral tether groups	The Journal of organic chemistry

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Complexity:	173
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	166.062994177
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.062994177
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1