Alpha-Cyano-4-Hydroxycinnamic Acid

HCID 2102CAS 28166-41-8

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CC(=Cc1ccc(O)cc1)C(=O)O
InChIKey: AFVLVVWMAFSXCK-UHFFFAOYSA-N
分子式: C10H7NO3
平均分子量: 189.17 g/mol
単同位体質量: 189.04259308

概要

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

名称と識別子

優先名称: Alpha-Cyano-4-Hydroxycinnamic Acid
IUPAC: 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.4
極性表面積: 81.3 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 292

実験および物理化学的性質

Chemical ClassesOther Uses -> Biochemical Research

Physical DescriptionPowder; [Sigma-Aldrich MSDS]

安全と法規制

GHS分類

GHS Classification · 4 件

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.