3,5,7-trimethyl-1H-indole-2-carboxylic acid

• ChemBase编号: 17124
• 分子式: C12H13NO2
• 平均质量: 203.23712
• 单一同位素质量: 203.09462866
• SMILES: c12c(c(c([nH]1)C(=O)O)C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)O
• InChI: InChI=1S/C12H13NO2/c1-6-4-7(2)10-9(5-6)8(3)11(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)
• InChIKey: XFNONUNNILCXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3,5,7-trimethyl-1H-indole-2-carboxylic acid
• 别名: 3,5,7-Trimethyl-1H-indole-2-carboxylic acid; 3,5,7-Trimethyl-1H-indole-2-carboxylic acid

登记号

• CAS号: 876715-82-1
• MDL号: MFCD07186365
• PubChem SID: 160980431
• PubChem CID: 3159613

理论计算性质

• Acid pKa: 3.467722
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1671721
• LogD (pH = 7.4): -0.19492026
• Log P: 3.189856
• 摩尔折射率: 59.4018 cm^3
• 极化性: 23.160862 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C12H13NO2

详细说明

Sigma Aldrich - CBR00456

Other Notes
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