(S)-아세틸티오-3-페닐프로피온산

(S)-2-acetylthio-3-phenylpropanoic acid

HCID 10176891CAS 76932-17-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)S[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UOVSNFYJYANSNI-JTQLQIEISA-N
분자식: C11H12O3S
평균 분자량: 224.28 g/mol
단동위원소 질량: 224.05071541

이름 및 식별자

우선 이름: (S)-2-acetylthio-3-phenylpropanoic acid
IUPAC: (2S)-2-acetylsulfanyl-3-phenylpropanoic acid
현지명: (S)-아세틸티오-3-페닐프로피온산
영어명: (S)-Acetylthio-3-phenylpropionic acid
분자식: C11H12O3S
분자량: 224.28

이름 및 동의어

(S)-2-ACETYLTHIO-3-PHENYLPROPANOIC ACIDRefChem:40808876932-17-7(S)-2-(Acetylthio)-3-phenylpropanoic acid(S)-2-Acetylthio-3-phenylpropionic Acid(2S)-2-(Acetylsulfanyl)-3-phenylpropanoic acid(2S)-2-acetylsulfanyl-3-phenylpropanoic acid(?S)-?-(Acetylthio)benzenepropanoic Acid; (S)-2-Acetylsulfanyl-3-phenylpropionic Acid; (2S)-2-Acetylthio-3-phenylpropionic Acid;(2S)-2-Acetylthio-3-phenylpropionic Acid(S)-alpha-(acetylthio)benzenepropanoic acidEC 430-300-0SCHEMBL839467

이름 더 보기

(S)-아세틸티오-3-페닐프로피온산(2S)-Acetylthio-3-phenylpropionsureS-2-Acetylthio-3-phenylpropionicAcid2(S)-ACETYLTHIO-BENZENEPROPANOIC ACID(S)-Acetylthio-3-phenylpropionic acid(S)-α-(acetylthio)benzenepropanoic acid(aS)-a-(Acetylthio)benzenepropanoic Acid(aS)-α-(Acetylthio)benzenepropanoic Acid(S)-2-Acetylsulfanyl-3-phenylpropionic Acid

CHEMBL313568DTXSID50436471MFCD06659767(S)-2-(Acetylthio)-3-phenylpropanoicacid(S)-2-acetylthio-3-phenyl-propionic acidNS00022772D78596

데이터베이스 식별자

CAS: 76932-17-7
PubChem CID: 10176891
DTXSID: DTXSID50436471
ChEMBL: CHEMBL313568
EC Number: 430-300-0
Nikkaji: J1.175.568B

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 79.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 234

물리화학적 성질

녹는점: 41 · 41-43°C
끓는 점: 358.9 · 358.9±35.0 °C(Predicted)
밀도: 1.26 · 1.260±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름, 디클로로메탄, 에틸아세테이트, 메탄올에 용해됨
산도 계수 (pKa): 3.13 · 3.13±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger