1-아세틸린돌린

1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one

HCID 27673CAS 16078-30-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)N1CCc2ccccc21
InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N
분자식: C10H11NO
평균 분자량: 161.2 g/mol
단동위원소 질량: 161.08406397

이름 및 식별자

우선 이름: 1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
IUPAC: 1-(2,3-dihydroindol-1-yl)ethanone
현지명: 1-아세틸린돌린
영어명: 1-Acetylindoline
분자식: C10H11NO
분자량: 161.2

이름 및 동의어

1-Acetylindoline1-(2,3-dihydro-1H-indol-1-yl)ethan-1-oneRefChem:420356881-370-816078-30-11-(indolin-1-yl)ethanoneN-Acetylindoline1-(2,3-dihydroindol-1-yl)ethanoneMFCD000229081H-Indole, 1-acetyl-2,3-dihydro-acetylindolineEthanone, 1-(2,3-dihydro-1H-indol-1-yl)-

이름 더 보기

1-아세틸린돌린1-(indolin-1-yl)ethan-1-one1-acetyl-indolinN-ACETYL INDOLINEAcetylindoline,N-1-ACETYLINDOLINE 98+%1-acetyl-2,3-dihydro-1h-indol

1-ACETYL-2,3-DIHYDROINDOLECHEMBL32749781-(2,3-dihydro-indol-1-yl)-ethanoneINDOLINE, 1-ACETYL-BRN 01293661H-Indole, 1-acetyl-2,3-dihydro- (9CI)1-acetyl-indoline1-Acetyl-2,3-dihydro-1H-indole

데이터베이스 식별자

CAS: 16078-30-1
PubChem CID: 27673
DTXSID: DTXSID10166984
ChEMBL: CHEMBL3274978
EC Number: 881-370-8
Nikkaji: J40.153F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 20.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 190

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 102 · 102-104 °C(lit.)
끓는 점: 125 · 125-130 °C(Press: 1 Torr)
밀도: 1.144 · 1.144±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1.13 · 1.13±0.20(Predicted)
InChI: 1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N
SMILES: CC(=O)N1CCc2ccccc12

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: 3
rtecs: NM1892500
HS 번호: 2933998090
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도• ;Reactant for preparation of triazolothiadiazepine dioxide derivatives1• ;Reactant for preparation of halo-substituted aromatic amides2• ;Reactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonists3• ;Reactant for synthesis of naphthalenedione derivatives as antimycobacterial agents4• ;Reactant for regioselective ortho Suzuki-Miyaura coupling reaction5

일반 설명1-Acetylindoline, a substituted indole, is a tertiary amide having bulky N-groups. Its reduction to the corresponding amine, by reaction with silane in the presence of MoO2Cl2 (catalyst), has been reported.