3-Phenyllactic acid, (S)-

HCID 444718CAS 20312-36-1

基本情報

標準SMILES: O=C(O)[C@@H](O)Cc1ccccc1
InChIKey: VOXXWSYKYCBWHO-QMMMGPOBSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

概要

(S)-3-phenyllactic acid is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid.

名称と識別子

優先名称: 3-Phenyllactic acid, (S)-
IUPAC: (2S)-2-hydroxy-3-phenylpropanoic acid

名称と別名

20312-36-1L-(-)-3-Phenyllactic acid(2S)-2-hydroxy-3-phenylpropanoic acid(S)-3-phenyllactic acidL-beta-Phenyllactic acidL-Phenyllactic acidALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACIDKW7SNV9X8B(-)-3-Phenyllactic acid3-Phenyllactic acid, (S)-Lactic acid, 3-phenyl-, (S)-EINECS 243-726-5

名称をさらに表示

CHEBI:43065DTXSID801342710Benzenepropanoic acid, .alpha.-hydroxy-, (.alpha.S)-RefChem:504951DTXCID101771689BENZENEPROPANOIC ACID, ALPHA-HYDROXY-, (ALPHAS)-243-726-5(S)-2-Hydroxy-3-phenylpropanoic acid

データベース識別子

CAS: 20312-36-1、7326-19-4
PubChem CID: 444718
DTXSID: DTXSID801342710
ChEBI: CHEBI:43065
UNII: KW7SNV9X8B
EC Number: 243-726-5
Nikkaji: J9.307F

物性

構造計算による物性

XLogP: 1.1
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 150

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LogP1.184

Melting Point122-124 °C

Physical DescriptionSolid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationBenzenepropanoic acid, .alpha.-hydroxy-, (.alpha.S)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2A (50%)