1-메틸-1H-인돌-3-카르복실산

1-Methylindole-3-carboxylic acid

HCID 854040CAS 32387-21-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1cc(C(=O)O)c2ccccc21
InChIKey: HVRCLXXJIQTXHC-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

개요

1-methylindole-3-carboxylic acid has been reported in Arabidopsis thaliana and Eutrema japonicum with data available.

이름 및 식별자

우선 이름: 1-Methylindole-3-carboxylic acid
IUPAC: 1-methylindole-3-carboxylic acid
현지명: 1-메틸-1H-인돌-3-카르복실산
영어명: 1-Methyl-1H-indole-3-carboxylic acid
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

32387-21-61-Methylindole-3-carboxylic acidDTXSID70357533RefChem:434637DTXCID20308590628-244-91-Methyl-1H-Indole-3-Carboxylic Acid1-Methyl-3-indolecarboxylic acid1H-Indole-3-carboxylic acid, 1-methyl-MFCD013212441-Methylindole-3-carboxylicacidBionet2_001079

이름 더 보기

1-메틸-1H-인돌-3-카르복실산RARECHEM AL BE 0557Ramosetron Impurity 7N-Methylindole acetateMethylindole-3-carboxylic1-METHYLINDOLE-3-CARBOXYLIC ACID 97%1-Methylindole-3-carboxylic acid ,97%

Ramosetron Impurity 20SCHEMBL535878orb3031548SCHEMBL7871885CHEMBL1650259SCHEMBL29965768N-methylindole-3-carboxylic acid1-methylindole-3-carboxilic acid

데이터베이스 식별자

CAS: 32387-21-6
PubChem CID: 854040
DTXSID: DTXSID70357533
ChEMBL: CHEMBL1650259
EC Number: 628-244-9
Nikkaji: J1.089.399B

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 42.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 217

물리화학적 성질

녹는점: 197 · 197-200 °C (dec.) (lit.)
끓는 점: 389 · 389.0±15.0 °C(Predicted)
밀도: 1.24 · 1.24±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.01 · 4.01±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 베이지색
InChI: 1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
InChIKey: HVRCLXXJIQTXHC-UHFFFAOYSA-N
SMILES: Cn1cc(C(O)=O)c2ccccc12

화학적 성질

Off-white solid

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 41 reports by companies from 4 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
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reactant for preparation of bisindolyl pyrimidinones analogs of PKC inhibitor LY333531Reactant for preparation of (heteroaryl)(carboxamido)arylpyrrole derivatives as Cdc7 kinase inhibitors, antitumor and antiproliferative agentsReactant for preparation of (pyrrolidinylmethoxy)cyclohexanecarboxylic acids as antigen-4 (VLA-4) antagonistsReactant for preparation of EphB3 receptor tyrosine kinase inhibitorsReactant for preparation of pyrazolodiazepine derivatives as human P2X7 receptor antagonistsReactant for preparation of potent nonpeptidic urotensin II receptor agonistsReactant for preparation of pyrrolizidine esters, amides, and ureas as 5-HT4 receptor ligands

일반 설명1-Methylindole-3-carboxylic acid is an indole derivative that can be prepared by the oxidation of 1-methylindole-3-aldehyde with alkaline potassium permanganate.

상·하류 제품 정보

상류 원료

공급사50 곳

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