L-(-)-3-페닐락트산

3-Phenyllactic acid, (S)-

기본 정보

CAS: 20312-36-1
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
현지명: L-(-)-3-페닐락트산
영어명: L-(-)-3-Phenyllactic acid
분자식: C9H10O3
분자량: 166.17

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

L-(-)-3-페닐락트산L-3-PHENYLLACTIC ACID-(?)-3-PhenyLPHENYL L-LACTIC ACIDL-(-)-3-PhenyllacticL-B-PHENYLLACTIC ACID(S)-3-phenyllacticaciL-β-Phenyllactic acidL(-) PHENYLLACTIC ACIDb-Phenyl-L-lactic acid

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

물리화학적 성질

녹는점: 123 · 123-125 °C
끓는 점: 254.38 °C · 254.38°C (rough estimate)
밀도: 1.1708 · 1.1708 (rough estimate)
굴절률: -21 ° · -21 ° (C=2, H2O)
저장 조건: Sealed in dry,Room Temperature
용해도: 아세톤(적게), 클로로포름(약간, 가열), DMSO, 메탄올(약간)에 용해됨
물리적 상태: 분말, 결정 또는 플레이크
산도 계수 (pKa): 3.72 · 3.72±0.10(Predicted)
색상: 흰색에서 회색, 베이지색 갈색
수용성: 녹는
BRN: 2209792 · 2209792
InChI: 1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
InChIKey: VOXXWSYKYCBWHO-QMMMGPOBSA-N
SMILES: O[C@@H](Cc1ccccc1)C(O)=O

화학적 성질

white to light yellow crystal powde

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

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%)

안전 데이터

wgk: 3
HS 번호: 29181980
risk_code: 23/24/25-36/37/38
hazard_code: T
safety_code: 22-24/25-45-36/37/39-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

응용 분야

용도L-(-)-3-Phenyllactic Acid is used in the synthetic preparation of peptidomimetics as neuropeptide S receptor agonists as well as many other useful compounds.

일반 설명L-(-)-3-Phenyllactic acid has been used in the development of degradable self-assembling depsipeptide nanofibers.

상·하류 제품 정보

상류 원료

1,3-Dioxolane-2,4-dione, 5-(phenylmethyl)-DL-beta-Phenyllactic acid 에틸알코올

하류 제품

(2S)-N-ethyl-2-hydroxy-3-phenylpropanamide (3S)-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid

화합물 노트

불러오는 중…

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기본 정보

CAS: 20312-36-1
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