1-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

• ChemBase编号: 275170
• 分子式: C11H8F3NO2
• 平均质量: 243.1819296
• 单一同位素质量: 243.05071316
• SMILES: c1(n(c2c(c1)cc(C(F)(F)F)cc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO2/c1-15-8-3-2-7(11(12,13)14)4-6(8)5-9(15)10(16)17/h2-5H,1H3,(H,16,17)
• InChIKey: BJHNBAXVLXMLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
• IUPAC传统名: 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
• 别名: 1-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

登记号

• MDL号: MFCD18839099
• PubChem SID: 164331080
• PubChem CID: 54593552

理论计算性质

• Acid pKa: 3.3869429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.65106183
• LogD (pH = 7.4): -0.6550627
• Log P: 2.7511163
• 摩尔折射率: 55.1486 cm^3
• 极化性: 20.760841 Å^3
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199 - 201°C
• 疏水性(logP): 3.434

产品相关信息

• 纯度: 95%