5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase编号: 804302
• 分子式: C6H4ClF3N2O
• 平均质量: 212.5569696
• 单一同位素质量: 211.9964251
• SMILES: c1(c(nc(nc1C(F)(F)F)C)O)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H4ClF3N2O/c1-2-11-4(6(8,9)10)3(7)5(13)12-2/h1H3,(H,11,12,13)
• InChIKey: KSEADAIRTMVYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol
• 别名: 5-CHLORO-4-HYDROXY-2-METHYL-6-TRIFLUOROMETHYL-PYRIMIDINE

登记号

• CAS号: 425394-36-1

理论计算性质

• Acid pKa: 10.364675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7312665
• LogD (pH = 7.4): 2.7308145
• Log P: 2.7312722
• 摩尔折射率: 40.0476 cm^3
• 极化性: 14.485934 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%