4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid

• ChemBase编号: 34366
• 分子式: C13H9F3N2O2
• 平均质量: 282.2179696
• 单一同位素质量: 282.0616122
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C(F)(F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2/c1-7-10(12(19)20)6-17-11(18-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,19,20)
• InChIKey: VLAMQTIQRWLHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
• 别名: 4-Methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD12027054
• PubChem SID: 160997673
• PubChem CID: 22250832

理论计算性质

• Acid pKa: 3.6672482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2094748
• LogD (pH = 7.4): -0.3093903
• Log P: 3.0492167
• 摩尔折射率: 75.9548 cm^3
• 极化性: 24.087185 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 3
• 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