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377104

1-乙酰吲哚

Name: 1-乙酰吲哚
Brand: ALDRICH

98%

别名:

NSC 521758

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关于此项目

经验公式（希尔记法）:

C₁₀H₉NO

化学文摘社编号:

576-15-8

分子量:

159.18

NACRES:

NA.22

PubChem Substance ID:

24863492

UNSPSC Code:

12352100

EC Number:

209-396-1

MDL number:

MFCD00038005

Assay:

98%

Form:

liquid

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属性

Quality Level

200

assay

98%

form

liquid

refractive index

n20/D 1.607 (lit.)

bp

123-125 °C/8 mmHg (lit.)

density

1.387 g/mL at 25 °C (lit.)

storage temp.

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

说明

General description

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.

Application

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

存储类别

10 - Combustible liquids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves

历史批次信息供参考:

分析证书(COA)

Lot/Batch Number

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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)

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全球贸易项目编号

货号	GTIN
377104-1G	04061831835489
377104-5G	04061838090508