CAS 111258-23-2 methyl 4-methoxy-1H-indole-2-carboxylate (HCID 688172)

기본 정보

CAS: 111258-23-2
표준 SMILES: COC(=O)c1cc2c(OC)cccc2[nH]1
InChIKey: GLCZQTLCVLVFGV-UHFFFAOYSA-N
분자식: C11H11NO3
평균 분자량: 205.21 g/mol
단동위원소 질량: 205.07389321

이름 및 식별자

우선 이름: methyl 4-methoxy-1H-indole-2-carboxylate
IUPAC: methyl 4-methoxy-1H-indole-2-carboxylate
현지명: 메틸4-메톡시-2-인돌카복실레이트
영어명: Methyl 4-methoxy-2-indolecarboxylate
분자식: C11H11NO3
분자량: 205.21

이름 및 동의어

methyl 4-methoxy-1H-indole-2-carboxylate111258-23-2DTXSID60350811RefChem:355760DTXCID10301878Methyl 4-methoxy-2-indolecarboxylate4-Methoxy-1H-indole-2-carboxylic acid methyl estermethyl 4-methoxyindole-2-carboxylateMFCD001343001H-Indole-2-carboxylic acid, 4-methoxy-, methyl ester11258-23-4SCHEMBL217459

이름 더 보기

메틸4-메톡시-2-인돌카복실레이트Ethyl 4-Methoxy-1H-indole-2-carboxylateAKOS JY2083512Methyl 4-methoxy-2-indolecarboxylate 99%METHYL 4-METHOXY-2-INDOLECARBOXYLATE, 99 %4-METHOXYINDOLE-2-CARBOXYLIC ACID METHYL ESTER4-METHOXY-2-INDOLECARBOXYLIC ACID METHYL ESTER

STK776270CS-W0007994-Methyloxy-1H-indole-2-carboxylic acid methyl esterMethyl-4-methoxy-2-indolecarboxylateA2203FT-0642724A853990Oprea1_354943

데이터베이스 식별자

CAS: 111258-23-2
PubChem CID: 688172
DTXSID: DTXSID60350811
ChEMBL: CHEMBL3290544
Nikkaji: J707.953B

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 51.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 244

물리화학적 성질

녹는점: 140 · 140-142 °C(lit.)
끓는 점: 370.1 · 370.1±22.0 °C(Predicted)
밀도: 1.253 · 1.253±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 15.2 · 15.20±0.30(Predicted)
InChI: 1S/C11H11NO3/c1-14-10-5-3-4-8-7(10)6-9(12-8)11(13)15-2/h3-6,12H,1-2H3
InChIKey: GLCZQTLCVLVFGV-UHFFFAOYSA-N
SMILES: COC(=O)c1cc2c(OC)cccc2[nH]1

화학적 성질

White to slightly yellow crystalline powder

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29339980
risk_code: 36/38
hazard_code: Xi
safety_code: 37/39-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도reactant in [3+2] annulation reactions 1 reactant in preparation of inhibitors of mammalian secreted phospholipases A2 2 reactant in Heck reactions 3 reactant in preparation of indole fatty alcohol derivatives 4 reactant in methylation reactions.

일반 설명Methyl 4-methoxy-2-indolecarboxylate is an indole derivative.