메틸인돌-5-카르복실레이트

methyl 1H-indole-5-carboxylate

HCID 2737635CAS 1011-65-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc2[nH]ccc2c1
InChIKey: DRYBMFJLYYEOBZ-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

개요

Methyl indole-5-carboxylate is an indolyl carboxylic acid.

이름 및 식별자

우선 이름: methyl 1H-indole-5-carboxylate
IUPAC: methyl 1H-indole-5-carboxylate
현지명: 메틸인돌-5-카르복실레이트
영어명: Methyl indole-5-carboxylate
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

methyl 1H-indole-5-carboxylateRefChem:812818627-947-8Methyl indole-5-carboxylate1011-65-0Indole-5-carboxylic Acid Methyl EsterMFCD001530231H-Indole-5-carboxylic acid, methyl ester1H-Indole-5-carboxylic acid methyl esterIndole-5-carboxylate5-methoxycarbonylindole5-(methoxycarbonyl)indole

이름 더 보기

메틸인돌-5-카르복실레이트M2325G1RARECHEM AH BS 0114LABOTEST-BB LT00454878METHYL INDOLE-5-CABOXYLATEMethyl indole-5-carboxyla...Methyl 1H-indol-5-carboxylate

AC-3031PB29029methyl 5-indolecarboxylatemethylindole-5-carboxylate5-(Methoxycarbonyl)-1H-indole5-Indolecarboxylicacidmethylester5-methloxycarbonylindole5-(methloxycarbonyl)indole

데이터베이스 식별자

CAS: 1011-65-0
PubChem CID: 2737635
DTXSID: DTXSID00372193
ChEMBL: CHEMBL109238
ChEBI: CHEBI:194927
EC Number: 627-947-8
Nikkaji: J258.258I

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

실험 및 물리화학적 성질

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP2.58

물리화학적 성질

녹는점: 126 · 126-128 °C (lit.)
끓는 점: 331.7 · 331.7±15.0 °C(Predicted)
밀도: 1.253 · 1.253±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름, 메탄올에 용해됨
산도 계수 (pKa): 16.09 · 16.09±0.30(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 회색, 갈색까지
수용성: 물에 불용성.
BRN: 474256 · 474256
InChI: 1S/C10H9NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-6,11H,1H3
InChIKey: DRYBMFJLYYEOBZ-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc2[nH]ccc2c1

화학적 성질

White to tan crystalline 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 46 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
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methyl indole-5-carboxylate may be used as a reactant in the following processes:biosynthesis of inhibitors of protein kinasesmetal-free Friedel-Crafts alkylationpreparation of diphenylsulfonium ylides from Martin′s sulfuranecross dehydrogenative coupling reactionssynthesis of indirubin derivativespreparation of aminoindolylacetates

일반 설명Methyl indole-5-carboxylate (Methyl 1H-indole-5-carboxylate), a substituted 1H-indole, can be prepared by the esterification of indole-5-carboxylic acid. Its efficacy as a substrate for indigoid generation has been assessed.

상·하류 제품 정보

하류 제품

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