所有图片(3)

文件

377104

1-乙酰吲哚

Name: 1-乙酰吲哚
Brand: ALDRICH

98%

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所有图片(3)

别名:

NSC 521758

经验公式（希尔记法）:

C₁₀H₉NO

CAS号:

576-15-8

分子量:

159.18

EC 号:

209-396-1

MDL编号:

MFCD00038005

PubChem化学物质编号:

24863492

检测方案

98%

形式

liquid

折射率

n20/D 1.607 (lit.)

bp

123-125 °C/8 mmHg (lit.)

密度

1.387 g/mL at 25 °C (lit.)

储存温度

2-8°C

SMILES string

CC(=O)n1ccc2ccccc12

InChI

1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3

InChI key

UUCUQJHYUPXDHN-UHFFFAOYSA-N

一般描述

Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers of 1-acetylindole has been carried out using density functional (DFT/B3LYP) method. Regioselective acylations of 1-acetylindole (N-acetylindole) under Friedel-Crafts reaction has been reported. Reaction of 1-acetylindole with manganese(III) acetate in the presence of malonic acid, is reported to afford 4-acetyl-3,3a,4,8b-tetrahydro-2H-furo[3,2-b]indol-2-one.

应用

1-Acetylindole may be used in the stereocontrolled synthesis of (±)-geissoschizine. It may be used in the preparation of (1-acetyl-κO-indolyl-κC²)tetracarbonylmanganese, via a standard cyclomanganation procedure.

Reactant for preparation of:

Antimycobacterial agents
Cyclin-dependent kinase (CDK2) inhibitors

Reactant for:

C3-C3 oxidative cross-coupling reactions

储存分类代码

10 - Combustible liquids

WGK

WGK 3

闪点(°F)

Not applicable

闪点(°C)

Not applicable

个人防护装备

Eyeshields, Gloves

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T1503

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Regioselective acylations at the 2 and 6 position of N-acetylindole.

Cruz R, et al.

Tetrahedron Letters, 42(8), 1467-1469 (2001)

Synthesis and alkyne-coupling chemistry of cyclomanganated 1-and 3-acetylindoles, 3-formylindole and analogues.

Depree GJ, et al.

Journal of Organometallic Chemistry, 691(4), 667-679 (2006)

Spectroscopic (FT-IR, FT-Raman, and UV-visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole.

Vikas K Shukla et al.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 133, 626-638 (2014-07-06)

Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers of 1-acetylindole were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. The FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational

Mangenese (III) acetate oxidation of 1-acetylindole derivatives.

Izumi T, et al.

Journal of Heterocyclic Chemistry, 30(4), 1133-1136 (1993)

A concise, stereoselective synthesis of (?)-geissoschizine.

Bennasar M, et al.

Tetrahedron Letters, 37(50), 9105-9106 (1996)

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