3-Mercaptoisobutyric acid

HCID 152910

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 26473-47-2
표준 SMILES: CC(CS)C(=O)O
InChIKey: MHRDCHHESNJQIS-UHFFFAOYSA-N
분자식: C4H8O2S
평균 분자량: 120.17 g/mol
단동위원소 질량: 120.0245005

개요

RN given refers to parent cpd

이름 및 식별자

우선 이름: 3-Mercaptoisobutyric acid
IUPAC: 2-methyl-3-sulfanylpropanoic acid
영어명: 3-Mercaptoisobutyric acid
분자식: C4H8O2S
분자량: 120.17

이름 및 동의어

26473-47-23-Mercaptoisobutyric acid3-Mercapto-2-methylpropionic acidV3E4016VASDTXSID60865293RefChem:502923DTXCID10199671247-726-6MMPA3-mercapto-2-methylpropanoic acidCaptopril EP Impurity C2-methyl-3-sulfanylpropanoic acid

이름 더 보기

EP-C IMPURITYCaptopril impurity C3-MercaptoisobutyricAcid>Captopril impurity C (Y0001220)2-methyl-3-sulfanylpropanoicaci2-(Mercaptomethyl)propanoic acid

Propanoic acid, 3-mercapto-2-methyl-MFCD006715552-methyl-3-sulfanyl-propanoic acidUNII-V3E4016VASEINECS 247-726-6Captopril impurity C CRSSCHEMBL1615863-Mercapto-2-methylpropansaure

데이터베이스 식별자

CAS: 26473-47-2
PubChem CID: 152910
DTXSID: DTXSID60865293
ChEMBL: CHEMBL3100057
UNII: V3E4016VAS
EC Number: 247-726-6
Nikkaji: J248.947C

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 72.1

실험 및 물리화학적 성질

Flavoring AgentsEU Flavoring substances

물리화학적 성질

끓는 점: 122 °C · 122°C 12mm
밀도: 1 · 1,15 g/cm3
굴절률: 1.482 to · 1.4820 to 1.4860
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
용해도: 클로로포름(약간), DMSO(약간), 에틸아세테이트(약간), 메탄올에 용해됨
산도 계수 (pKa): 4.41 · 4.41±0.10(Predicted)
물리적 상태: liquid
색상: 무색~담황색
주요 응용: 의약품(소분자)
InChI: 1S/C4H8O2S.Na/c1-3(2-7)4(5)6;/h3,7H,2H2,1H3,(H,5,6);/q;+1/p-1
InChIKey: FOTPRJUNQGWLCM-UHFFFAOYSA-M
SMILES: [Na+].SCC(C)C(=O)[O-]
LogP: 0.733 · 0.733 (est)

화학적 성질

Pale Yellow Oil

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (92.9%): 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)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Propanoic acid, 3-mercapto-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (92.9%)

안전 데이터

wgk: WGK 3
HS 번호: 2930909899
risk_code: 36/37/38-36/38
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 InhalationEye Dam. 1Met. Corr. 1Skin Corr. 1B
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects