5-methoxy-2-methyl-1H-indole

• ChemBase编号: 35297
• 分子式: C10H11NO
• 平均质量: 161.20044
• 单一同位素质量: 161.08406398
• SMILES: [nH]1c(cc2c1ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
• InChIKey: VSWGLJOQFUMFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-methyl-1H-indole
• IUPAC传统名: 5-methoxy-2-methyl-1H-indole
• 别名: 5-甲氧基-2-甲基吲哚; 5-Methoxy-2-methyl-1H-indole; NSC 63817; 5-Methoxy-2-methylindole; 5-Methoxy-2-methyl-1H-indole; 2-Methyl-5-methoxyindole; 5-Methoxy-2-methylindole

登记号

• CAS号: 1076-74-0
• EC号: 214-066-5
• MDL号: MFCD00005620
• PubChem SID: 24896666; 160998604
• PubChem CID: 70642

理论计算性质

• Acid pKa: 16.941061
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1138978
• LogD (pH = 7.4): 2.1138978
• Log P: 2.1138978
• 摩尔折射率: 48.7574 cm^3
• 极化性: 19.861868 Å^3
• 极化表面积: 25.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 83 - 85°C; 85-88°C; 86-88 °C(lit.)
• 疏水性(logP): 2.652

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否

产品相关信息

• 纯度: 95%; 98%; 99%; 99+%
• Empirical Formula (Hill Notation): C10H11NO

详细说明

Sigma Aldrich - M15451

包装
1, 5 g in glass bottle
Application
reactant in preparation of indolylquinoxalines by condensation reactions1reactant in preparation of alkylindoles via Ir-catalyzed reductive alkylation2reactant in arylation reactions using a palladium acetate catalyst3reactant in enantioselective Friedel-Crafts alkylation4reactant in stereoselective synthesis of cyclopentaindolones via stereoselective [3+2] cyclopentannulation5

Toronto Research Chemicals - M264400

An indole derivative shown to be an effective inhibitor of the chlorinating activity of myeloperoxidase (MPO). Used in the metabolic synthesis of arylacetic acid antiinflammatory synthesis.

参考文献

• Ximenes, V.F. et al.: Braz. J. Med. Bio. Res., 38, 1575 (2005)
• Gillard, J.W. et al.: J. Med. Chem., 30, 2051 (2005)