에틸2-메틸-2,3-디히드로-인돌-3-카르복실레이트

ethyl 2-methyl-1H-indole-3-carboxylate

HCID 4072358

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 53855-47-3
표준 SMILES: CCOC(=O)c1c(C)[nH]c2ccccc12
InChIKey: ICXKIKDXKRONLF-UHFFFAOYSA-N
분자식: C12H13NO2
평균 분자량: 203.24 g/mol
단동위원소 질량: 203.09462866

이름 및 식별자

우선 이름: ethyl 2-methyl-1H-indole-3-carboxylate
IUPAC: ethyl 2-methyl-1H-indole-3-carboxylate
현지명: 에틸2-메틸-2,3-디히드로-인돌-3-카르복실레이트
영어명: Ethyl 2-methyl-2,3-dihydro-indole-3-carboxylate
분자식: C12H13NO2
분자량: 203.24

이름 및 동의어

ethyl 2-methyl-1H-indole-3-carboxylate53855-47-3DTXSID00399027RefChem:1084808DTXCID60349886Ethyl 2-methylindole-3-carboxylateMFCD01863674ETHYL 2-METHYL-2,3-DIHYDRO-INDOLE-3-CARBOXYLATE2-methyl-1H-indole-3-carboxylic acid ethyl esterEthyl 2-methyl-3-indolecarboxylate2-methyl-3-carbethoxyindoleSCHEMBL2885446

이름 더 보기

에틸2-메틸-2,3-디히드로-인돌-3-카르복실레이트Ethyl 2-methylindole-3-carboxylate 99%2-Methylindole-3-carboxylic acid ethyl ester1H-Indole-3-carboxylic acid, 2-methyl-, ethyl ester

ICXKIKDXKRONLF-UHFFFAOYSA-NKUC108715NBBL023477Ethyl 2-methyl-indole-3-carboxylateGEO-03725STL356021AKOS000441637CS-W022663

데이터베이스 식별자

CAS: 53855-47-3
PubChem CID: 4072358
DTXSID: DTXSID00399027
Nikkaji: J291.456E

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 242

물리화학적 성질

녹는점: 134 · 134-136 °C (lit.)
끓는 점: 344.1 · 344.1±22.0 °C(Predicted)
밀도: 1.177 · 1.177±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 15.99 · 15.99±0.30(Predicted)
InChI: 1S/C12H13NO2/c1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11/h4-7,13H,3H2,1-2H3
InChIKey: ICXKIKDXKRONLF-UHFFFAOYSA-N
SMILES: CCOC(=O)c1c(C)[nH]c2ccccc12

안전 및 규제

안전 데이터

wgk: 3
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야

용도Reactant for preparation of:2-methyl-3-[5-substituted phenyl-1,3,4-oxadiazol-2-yl]-1H-indoles as antimicrobial agentsAminoheterocycle via N-amination of heterocyclic compounds with O-benzoylhydroxylamines

일반 설명Ethyl 2-methylindole-3-carboxylate is a 2-substituted 1H-indole-3-carboxylate derivative. It can be prepared by reacting 2-iodoaniline with ethyl acetoacetate sodium salt in the presence of copper iodide.