메틸인돌-3-카르복실레이트

Methyl indole-3-carboxylate

HCID 589098CAS 942-24-5

기본 정보

표준 SMILES: COC(=O)c1c[nH]c2ccccc12
InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

개요

Methyl indole-3-carboxylate is the methyl ester of indole-3-carboxylic acid. It has a role as a metabolite. It is a member of indoles and a methyl ester. It is functionally related to an indole-3-carboxylic acid.

이름 및 식별자

우선 이름: Methyl indole-3-carboxylate
IUPAC: methyl 1H-indole-3-carboxylate
현지명: 메틸인돌-3-카르복실레이트
영어명: Methyl indole-3-carboxylate
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

Methyl indole-3-carboxylate942-24-5Methyl 1H-indole-3-carboxylateIndole-3-carboxylic Acid Methyl Ester3-carbomethoxyindole3-methoxycarbonylindoleCHEBI:65019DTXSID10343334RefChem:817800DTXCID70294414629-395-3Methyl 3-indolecarboxylate

이름 더 보기

메틸인돌-3-카르복실레이트methyl indoline-3-carboxylate1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTERRARECHEM AH BS 0112Oxiracetam Impurity 383-indole,Methyl forMate

1H-Indole-3-carboxylic acid, methyl estermethylindole-3-carboxylateMFCD00189407Indole-3-carboxylic acid, methyl esterCHEMBL2270066Methyl 1H-indole-3-carboxylate #METHYL INDOLE-3- CARBOXYLATEHY-79635

데이터베이스 식별자

CAS: 942-24-5
PubChem CID: 589098
DTXSID: DTXSID10343334
ChEMBL: CHEMBL2270066
ChEBI: CHEBI:65019
EC Number: 629-395-3
Nikkaji: J291.457C

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 205

물리화학적 성질

녹는점: 149 · 149-152 °C (lit.)
끓는 점: 306.47 °C · 306.47°C (rough estimate)
밀도: 1.1999 · 1.1999 (rough estimate)
굴절률: 1.506 · 1.5060 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 15.42 · 15.42±0.30(Predicted)
색상: 라이트 핑크
수용성: 난용성 메탄올 및 디메틸설폭사이드. 물에 불용성.
BRN: 142023 · 142023
InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C(OC)=O)=C1

화학적 성질

light brown amorphous powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Warning

H315 (97.6%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methyl indole-3-carboxylate is a reagent in the preaparation of oncrasin-1 derivatives which is a novel inhibitor of the C-terminal domain of RNA polymerase II.

일반 설명Methyl indole-3-carboxylate (3-Methoxycarbonylindole, 3-Carbomethoxyindole, Methyl indolyl-3-carboxylate) has been extracted from the marine Streptomyces sp. 060524. Its crystal structure indicates the presence of inter-molecular N-H…O hydrogen bond. It is also obtained during the isolation of sorazinones A and B from Sorangium cellulosum strain Soce895. It undergoes regioselective dibromination with bromine in acetic acid to afford methyl 5,6-dibromoindole-3-carboxylate.