CAS 141452-01-9 methyl 2,3-dihydro-1H-indole-5-carboxylate (HCID 21782110)

기본 정보

CAS: 141452-01-9
표준 SMILES: COC(=O)c1ccc2c(c1)CCN2
InChIKey: VVAPQJBMJBCZMH-UHFFFAOYSA-N
분자식: C10H11NO2
평균 분자량: 177.2 g/mol
단동위원소 질량: 177.07897859

이름 및 식별자

우선 이름: methyl 2,3-dihydro-1H-indole-5-carboxylate
IUPAC: methyl 2,3-dihydro-1H-indole-5-carboxylate
현지명: 메틸인돌린-5-카르복실레이트
영어명: methyl indoline-5-carboxylate
분자식: C10H11NO2
분자량: 177.2

이름 및 동의어

141452-01-9Methyl 2,3-dihydro-1H-indole-5-CarboxylateDTXSID30617968RefChem:353611DTXCID10568722860-720-3methyl indoline-5-carboxylateMFCD073716305-Methoxycarbonyl-2,3-dihydro-1H-indole1H-Indole-5-carboxylic acid, 2,3-dihydro-, methyl estermethyl 5-indolinecarboxylateSCHEMBL288320

이름 더 보기

메틸인돌린-5-카르복실레이트2,3-Dihydro-1H-indol-5-carboxylic acid methyl ester1H-Indole-5-carboxylicacid, 2,3-dihydro-, methyl ester

1H-INDOLE-5-CARBOXYLIC ACID,2,3-DIHYDRO-,METHYL ESTERAKOS009122531FS-2958SB33363SY030917Z2401336942,3-Dihydro-1H-indole-5-carboxylic acid methyl esterSCHEMBL30445913

데이터베이스 식별자

CAS: 141452-01-9
PubChem CID: 21782110
DTXSID: DTXSID30617968
EC Number: 860-720-3
Nikkaji: J2.999.183I

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 205

물리화학적 성질

녹는점: 67 · 67-69 °C
끓는 점: 331 · 331.0±31.0 °C(Predicted)
밀도: 1.162 · 1.162±0.06 g/cm3(Predicted)
저장 조건: 2 · Keep in dark place,Sealed in dry,2-8°C
용해도: DMSO(적게), 메탄올(약간)에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 2.65 · 2.65±0.20(Predicted)
색상: 회백색
InChI: InChI=1S/C10H11NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-3,6,11H,4-5H2,1H3
InChIKey: VVAPQJBMJBCZMH-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C(OC)=O)C=C2)CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.