4-(1H-indol-3-yl)butan-2-one

• ChemBase编号: 74121
• 分子式: C12H13NO
• 平均质量: 187.23772
• 单一同位素质量: 187.09971404
• SMILES: [nH]1c2c(cccc2)c(c1)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
• InChIKey: ZJCUUXGLZWBCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)butan-2-one
• IUPAC传统名: 4-(1H-indol-3-yl)butan-2-one
• 别名: 3-(3-Oxobutyl)-1H-indole; 4-(1H-Indol-3-yl)butan-2-one; 1-(1H-Indol-3-yl)butan-3-one; 4-(1H-indol-3-yl)butan-2-one

登记号

• CAS号: 5541-89-9
• MDL号: MFCD00047198
• PubChem SID: 162039040
• PubChem CID: 246918

理论计算性质

• Acid pKa: 16.165453
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.4839504
• LogD (pH = 7.4): 2.4839504
• Log P: 2.4839504
• 摩尔折射率: 56.6042 cm^3
• 极化性: 23.026085 Å^3
• 极化表面积: 32.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 85-86°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H13NO
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - CBR00553

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.