3-Acetylindole (HCID 12802)

概要

3-Acetylindole is a member of indoles.

名称と識別子

優先名称: 3-Acetylindole
IUPAC: 1-(1H-indol-3-yl)ethanone
現地名: 3-アセチルインドール
英語名: 3-Acetylindole
分子式: C10H9NO
分子量: 159.18

名称と別名

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

名称をさらに表示

3-アセチルインドール3-アセチル-1H-インドール1-(1H-インドール-3-イル)エタノン3‐アセチルインドール1-(1H-インドール-3-イル)エタン-1-オンAI3-51299SBB003977NSC 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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.1
極性表面積: 32.9 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 190

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 188 · 188-192 °C (lit.)
沸点: 284.68 °C · 284.68°C (rough estimate)
比重(密度): 1.1202 · 1.1202 (rough estimate)
屈折率: 1.607 · 1.6070 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO;ジクロロメタン;メタノール;
外見: 粉
酸解離定数(Pka): 15.38 · 15.38±0.30(Predicted)
色: 黄色から薄茶色
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
CAS データベース: 703 · 703-80-0(CAS DataBase Reference)
NISTの化学物質情報: 1 · Ethanone, 1-(1h-indol-3-yl)-(703-80-0)

化学的性質

化学的特性yellow to light brown powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

wgk: 3
rtecs: OB4520000
hs_code: 29339990
safety_code: 22-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用Reactant 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

調製方法

純化方法Recrystallise the indole from MeOH or *C6H6 containing a little EtOH. The phenylureido derivative has m 154o. [Baker J Chem Soc 461 1946, Beilstein 21/8 V 297.]