インドール-4-カルボン酸

Indole-4-carboxylic acid

HCID 595229CAS 2124-55-2

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cccc2[nH]ccc12
InChIKey: ROGHUJUFCRFUSO-UHFFFAOYSA-N
分子式: C9H7NO2
平均分子量: 161.16 g/mol
単同位体質量: 161.04767846

名称と識別子

優先名称: Indole-4-carboxylic acid
IUPAC: 1H-indole-4-carboxylic acid
現地名: インドール-4-カルボン酸
英語名: Indole-4-carboxylic acid
分子式: C9H7NO2
分子量: 161.16

名称と別名

Indole-4-carboxylic acid2124-55-2DTXSID60344230RefChem:790971DTXCID70295305621-279-01H-Indole-4-carboxylic acidIndole-4-Carboxylicacid4-Carboxyindole1h-4-indolecarboxylic acidMFCD00009739indol-4-yl carboxylic acid

名称をさらに表示

インドール-4-カルボン酸1H-インドール-4-カルボン酸インド-ル-4-カルボン酸インドール-4-カルボン酸, 97%JACS-2124-55-24-Carboxy-1H-indoleRARECHEM AL BE 1201Indole-4-Carbocylic acidMethyl-indole-4-carboxylat

SCHEMBL402574-INDOLECARBOXYLIC ACIDAKOS000265423AC-3145NCGC00324814-01SY004026EN300-41008AB01320195-02

データベース識別子

CAS: 2124-55-2
PubChem CID: 595229
DTXSID: DTXSID60344230
ChEMBL: CHEMBL2018157
EC Number: 621-279-0
Nikkaji: J236.660F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 53.1 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 193

物理化学的性質

融点: 213 · 213-214 °C (lit.)
沸点: 213 · 213-214℃
比重(密度): 1.408 · 1.408±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 3.9 · 3.90±0.10(Predicted)
外見: 粉
色: ベージュ
InChI: InChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12)
InChIKey: ROGHUJUFCRFUSO-UHFFFAOYSA-N
SMILES: N1C2=C(C(C(O)=O)=CC=C2)C=C1
CAS データベース: 2124 · 2124-55-2(CAS DataBase Reference)

化学的性質

化学的特性Beige powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用Reactant for preparation of substituted indole derivatives as histamine H3 antagonistsReactant for preparation of potent and selective inhibitors of human reticulocyte 15-lipoxygenase-1Reactant for preparation of inhibitors of Gli1-mediated transcription in Hedgehog pathwayReactant for preparation of pyridinyl carboxylates as SARS-CoV 3CL proinhibitorsReactant for preparation of substituted bipiperidinylmethyl amides as CCR3 membrane binding ligandsReactant for preparation of indole amide hydroxamic acids as potent inhibitors of histone deacetylasesReactant for preparation of 2-[[[4′-chloro-[1,1-biphenyl]-4-yl]thio]methyl]-N-hydroxybutanamide derivatives as specific metalloproteinase