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

• ChemBase编号: 293274
• 分子式: C6H5F3N2O2
• 平均质量: 194.1113096
• 单一同位素质量: 194.03031207
• SMILES: O=c1[nH]c(OC)nc(C(F)(F)F)c1
• Canonical SMILES: COc1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)
• InChIKey: ILOOCRYHYUMTKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 175354-56-0
• PubChem SID: 180678805
• PubChem CID: 10631644

理论计算性质

• Acid pKa: 6.1919527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8070946
• LogD (pH = 7.4): 0.09685826
• Log P: 0.8775015
• 摩尔折射率: 37.7628 cm^3
• 极化性: 13.239364 Å^3
• 极化表面积: 50.69 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: 95+%; 98%