hydrate methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 29827
• 分子式: C7H7F3N2O4
• 平均质量: 240.1366896
• 单一同位素质量: 240.03579137
• SMILES: c1(nc(c(cn1)C(=O)OC)C(F)(F)F)O.O
• Canonical SMILES: COC(=O)c1cnc(nc1C(F)(F)F)O.O
• InChI: InChI=1S/C7H5F3N2O3.H2O/c1-15-5(13)3-2-11-6(14)12-4(3)7(8,9)10;/h2H,1H3,(H,11,12,14);1H2
• InChIKey: SDAWECSPRDWQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hydrate methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: hydrate methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: 2-Hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylic acid methyl ester hydrate

登记号

• MDL号: MFCD11100556
• PubChem SID: 160993134
• PubChem CID: 46736365

理论计算性质

• Acid pKa: 11.98169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6921318
• LogD (pH = 7.4): 1.6921207
• Log P: 1.6921319
• 摩尔折射率: 42.2762 cm^3
• 极化性: 15.276229 Å^3
• 极化表面积: 72.31 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

产品相关信息

• 纯度: 97%