(S)-2-Phenylbutanoic Acid - CAS 4286-15-1

Catalog:	BB025256
Product Name:	(S)-2-Phenylbutanoic Acid
CAS:	4286-15-1
Synonyms:	(2S)-2-phenylbutanoic acid; (2S)-2-phenylbutanoic acid

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Computed Properties

IUPAC Name:	(2S)-2-phenylbutanoic acid
Description:	(S)-2-Phenylbutanoic Acid (CAS# 4286-15-1) is a useful research chemical.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical SMILES:	CCC(C1=CC=CC=C1)C(=O)O
InChI:	InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
InChI Key:	OFJWFSNDPCAWDK-VIFPVBQESA-N
Boiling Point:	98 °C (0.3 torr)
Density:	1.055 g/cm³
Appearance:	Colorless viscous liquid
MDL:	MFCD00063164
LogP:	2.26480

Publication Number	Title	Priority Date
US-2021094933-A1	Rapafucin derivative compounds and methods of use thereof	20191001
CN-108546720-A	A kind of method that stereoselectivity enzymatic hydrolysis prepares (S) -2- phenylbutyric acids	20171031
CN-108546720-B	Method for preparing (S) -2-phenylbutyric acid through stereoselective enzymatic hydrolysis	20171031
US-2020181128-A1	3-hydroxy-imidazolidin-4-one compounds as inhibitors of indoleamine 2,3-dioxygenase	20170901
WO-2019043103-A1	3-HYDROXY-IMIDAZOLIDIN-4-ONE COMPOUNDS AS INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE	20170901

PMID	Publication Date	Title	Journal
19644934	20100505	A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate	Chirality

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

Complexity:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	164.083729621
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3