3-아세틸린돌

3-Acetylindole

HCID 12802

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 703-80-0
표준 SMILES: CC(=O)c1c[nH]c2ccccc12
InChIKey: VUIMBZIZZFSQEE-UHFFFAOYSA-N
분자식: C10H9NO
평균 분자량: 159.18 g/mol
단동위원소 질량: 159.06841391

개요

3-Acetylindole is a member of indoles.

이름 및 식별자

우선 이름: 3-Acetylindole
IUPAC: 1-(1H-indol-3-yl)ethanone
현지명: 3-아세틸린돌
영어명: 3-Acetylindole
분자식: C10H9NO
분자량: 159.18

이름 및 동의어

3-Acetylindole703-80-01-(1H-Indol-3-yl)ethanone3-Acetyl-1H-indoleEthanone, 1-(1H-indol-3-yl)-KETONE, INDOL-3-YL METHYLNSC-580840HAT270V6UDTXSID10220570NSC-47180RefChem:92826DTXCID40143061

이름 더 보기

3-아세틸린돌AI3-51299SBB003977NSC 47180NSC 5808401220_FLUKAA9750_SIGMABRN 0122579ZINC00335859

211-875-5Acetyl-3-indole1-(1H-indol-3-yl)ethan-1-one3-acetyl indole1-(1H-indol-3-yl)-ethanoneMFCD00005626Indol-3-yl methyl ketone3-Indolyl methyl ketone

데이터베이스 식별자

CAS: 703-80-0
PubChem CID: 12802
DTXSID: DTXSID10220570
ChEMBL: CHEMBL553944
ChEBI: CHEBI:231280
UNII: 0HAT270V6U
EC Number: 211-875-5
Nikkaji: J41.561H

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 32.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 190

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 188 · 188-192 °C (lit.)
끓는 점: 284.68 °C · 284.68°C (rough estimate)
밀도: 1.1202 · 1.1202 (rough estimate)
굴절률: 1.607 · 1.6070 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO, 디클로로메탄, 메탄올 에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 15.38 · 15.38±0.30(Predicted)
색상: 노란색에서 밝은 갈색까지
BRN: 122579 · 122579
InChI: 1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
InChIKey: VUIMBZIZZFSQEE-UHFFFAOYSA-N
SMILES: CC(=O)c1c[nH]c2ccccc12
NIST: 1 · Ethanone, 1-(1h-indol-3-yl)-(703-80-0)

화학적 성질

yellow to light brown powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationEthanone, 1-(1H-indol-3-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

wgk: 3
rtecs: OB4520000
HS 번호: 29339990
safety_code: 22-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant for preparation of:• ;Indole derivatives as antitumor agents1• ;Endothelin-1 antagonists2• ;Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities3• ;Inhibitors of hepatitis C NS3/4A serine protease4• ;Antibacterial agens against MDR Staphylococcus aureus strains5• ;Antimalarial agents6• ;Anti-bovine viral diarrhea virus (BVDV) agents7• ;HIV-1 integrase inhibitors8• ;Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release9