Alpha-Cyano-4-Hydroxycinnamic Acid

HCID 2102CAS 28166-41-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#CC(=Cc1ccc(O)cc1)C(=O)O
InChIKey: AFVLVVWMAFSXCK-UHFFFAOYSA-N
분자식: C10H7NO3
평균 분자량: 189.17 g/mol
단동위원소 질량: 189.04259308

개요

specific inhibitor of pyruvate transport in rat liver mitochondria & human erythrocytes; structure

이름 및 식별자

우선 이름: Alpha-Cyano-4-Hydroxycinnamic Acid
IUPAC: 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid

이름 및 동의어

alpha-cyano-4-hydroxycinnamic acid28166-41-8alpha-Cyano-4-hydroxycinnamate2-cyano-4-hydroxycinnamateNL5EEM9E2G4-hydroxy-alpha-cyanocinnamateACCADTXSID5010182952-Cyano-3-(4-hydroxyphenyl)acrylic acid2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acidNSC-173138CHEBI:64340

이름 더 보기

RefChem:111141DTXCID701040402248-879-1a-Cyano-4-hydroxycinnamic acidalpha-CCANSC 173138alpha-CHCA2-Propenoic acid, 2-cyano-3-(4-hydroxyphenyl)-

데이터베이스 식별자

CAS: 28166-41-8
PubChem CID: 2102
DTXSID: DTXSID501018295
ChEMBL: CHEMBL76602
UNII: NL5EEM9E2G
EC Number: 248-879-1

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 81.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 292

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Biochemical Research

Physical DescriptionPowder; [Sigma-Aldrich MSDS]

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 165 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.