2-(chloromethyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 795941
• 分子式: C6H4ClF3N2O
• 平均质量: 212.5569696
• 单一同位素质量: 211.9964251
• SMILES: c1c(=O)[nH]c(nc1C(F)(F)F)CCl
• Canonical SMILES: ClCc1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2O/c7-2-4-11-3(6(8,9)10)1-5(13)12-4/h1H,2H2,(H,11,12,13)
• InChIKey: NWBRQKOURFWXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(chloromethyl)-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 4(3H)-Pyrimidinone, 2-(chloromethyl)-6-(trifluoromethyl)-

登记号

• CAS号: 1240596-45-5

理论计算性质

• Acid pKa: 6.189072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75779146
• LogD (pH = 7.4): 0.04713345
• Log P: 0.82862085
• 摩尔折射率: 40.6235 cm^3
• 极化性: 14.404968 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%