인돌-4-카르복실산

Indole-4-carboxylic acid

HCID 595229CAS 2124-55-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cccc2[nH]ccc12
InChIKey: ROGHUJUFCRFUSO-UHFFFAOYSA-N
분자식: C9H7NO2
평균 분자량: 161.16 g/mol
단동위원소 질량: 161.04767846

이름 및 식별자

우선 이름: Indole-4-carboxylic acid
IUPAC: 1H-indole-4-carboxylic acid
현지명: 인돌-4-카르복실산
영어명: Indole-4-carboxylic acid
분자식: C9H7NO2
분자량: 161.16

이름 및 동의어

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

이름 더 보기

인돌-4-카르복실산JACS-2124-55-24-Carboxy-1H-indoleRARECHEM AL BE 1201Indole-4-Carbocylic acidMethyl-indole-4-carboxylat

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 53.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 193

물리화학적 성질

녹는점: 213 · 213-214 °C (lit.)
끓는 점: 213 · 213-214℃
밀도: 1.408 · 1.408±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 3.9 · 3.90±0.10(Predicted)
물리적 상태: 가루
색상: 베이지색
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

화학적 성질

Beige powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도Reactant 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