2-[(아세틸티오)메틸]-페닐프로피온산

2-[(Acetylthio)methyl]-3-phenylpropionic Acid

HCID 9991796

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 91702-98-6
표준 SMILES: CC(=O)SCC(Cc1ccccc1)C(=O)O
InChIKey: BCAAXVOKLXDSPD-UHFFFAOYSA-N
분자식: C12H14O3S
평균 분자량: 238.3 g/mol

이름 및 식별자

우선 이름: 2-[(Acetylthio)methyl]-3-phenylpropionic Acid
IUPAC: 2-(acetylsulfanylmethyl)-3-phenylpropanoic acid
현지명: 2-[(아세틸티오)메틸]-페닐프로피온산
영어명: 2-[(Acetylthio)methyl]-phenylpropionic acid
분자식: C12H14O3S
분자량: 238.3

이름 및 동의어

91702-98-62-[(Acetylthio)methyl]-3-phenylpropionic Acid2-((acetylthio)methyl)-3-phenylpropionic acidRefChem:449783677-137-380969-99-93-ACETYLTHIO-2-BENZYLPROPANIC ACID3-(Acetylthio)-2-benzylpropanoic acid3-(acetylsulfanyl)-2-benzylpropanoic acid3-(Acetylthio)-2-benzylpropionic Acid2-[(Acetylthio)methyl]-3-phenylpropanoic acidMFCD00236751

이름 더 보기

2-[(아세틸티오)메틸]-페닐프로피온산Racecadotril impurity 01(acetylthio)methyl) -phenylpropionic acid3-(Acetylsulphanyl)-2-benzylpropanoic acid2-[(ACETYLETHIO)METHYL]PHENYLPROPIONIC ACID2-[(Acetylthio)methyl]-phenylpropionic acida-[(Acetylthio)methyl]benzenepropanoic Acid2-(Acetylthiomethyl)-3-phenylpropionic Acidα-[(Acetylthio)Methyl]benzenepropanoic Acid

2-(acetylsulfanylmethyl)-3-phenylpropanoic acid(R)-alpha-[(Acetylthio)methyl]benzenepropanoic Acid(RS)-2-Acetylsulfanylmethyl-3-phenyl-propionic acid3-acetylthio-2-benzylpropanoic acid(R)-alpha-[(Acetylthio)methyl]benzenepropanoicAcidSCHEMBL8389623-acetylthio2-benzylpropionic acid3-acetylthio-2-benzylpropionic acid

데이터베이스 식별자

CAS: 91702-98-6
PubChem CID: 9991796
EC Number: 677-137-3

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 79.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 16
형식 전하: 0
복잡도: 247

물리화학적 성질

녹는점: 39 °C · 39 °C
끓는 점: 381.9 · 381.9±35.0 °C(Predicted)
밀도: 1.226 · 1.226±0.06 g/cm3(Predicted)
굴절률: 1.55 · 1.55
저장 조건: 2 · 2-8°C(protect from light)
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: powder to lump to clear liquid
산도 계수 (pKa): 4.06 · 4.06±0.10(Predicted)
색상: White or Colorless to Yellow

화학적 성질

Brownish Liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2930909899

화학 및 산업

응용 분야

용도2-[(Acetylthio)methyl]-phenylpropionic acid is a racecadotril intermediate. It is also a β-thiopropionyl-amino acid derivative used as β-lactamase inhibitor.