2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylic acid

• ChemBase编号: 803596
• 分子式: C7H5F3N2O3
• 平均质量: 222.1214096
• 单一同位素质量: 222.02522669
• SMILES: c1(cnc(nc1)OCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)3-15-6-11-1-4(2-12-6)5(13)14/h1-2H,3H2,(H,13,14)
• InChIKey: CCKMGUZVCFHWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylic acid
• IUPAC传统名: 2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylic acid
• 别名: 2-(2,2,2-TRIFLUOROETHOXY)PYRIMIDINE-5-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.8546798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46589968
• LogD (pH = 7.4): -2.0528982
• Log P: 1.1835294
• 摩尔折射率: 41.8378 cm^3
• 极化性: 15.137605 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%