3-Phenyllactic acid, (S)-

HCID 444718CAS 20312-36-1

기본 정보

표준 SMILES: O=C(O)[C@@H](O)Cc1ccccc1
InChIKey: VOXXWSYKYCBWHO-QMMMGPOBSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

개요

(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.

이름 및 식별자

우선 이름: 3-Phenyllactic acid, (S)-
IUPAC: (2S)-2-hydroxy-3-phenylpropanoic acid

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 150

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LogP1.184

Melting Point122-124 °C

Physical DescriptionSolid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)