2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase编号: 309564
• 分子式: C6H4F3N3O2
• 平均质量: 207.1100696
• 单一同位素质量: 207.02556104
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C6H4F3N3O2/c7-6(8,9)3-2(4(13)14)1-11-5(10)12-3/h1H,(H,13,14)(H2,10,11,12)
• InChIKey: MBDZXCJGXZAHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• 别名: 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid

登记号

• CAS号: 149771-23-3
• MDL号: MFCD04126131

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89227253
• LogD (pH = 7.4): -2.4466372
• Log P: 0.82087725
• 摩尔折射率: 40.2266 cm^3
• 极化性: 13.75293 Å^3
• 极化表面积: 89.1 Å^2