ethyl 2-hydroxy-6-methylpyrimidine-4-carboxylate

• ChemBase编号: 816157
• 分子式: C8H10N2O3
• 平均质量: 182.1766
• 单一同位素质量: 182.06914219
• SMILES: c1c(nc(nc1C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)O
• InChI: InChI=1S/C8H10N2O3/c1-3-13-7(11)6-4-5(2)9-8(12)10-6/h4H,3H2,1-2H3,(H,9,10,12)
• InChIKey: OPQVHMZXJNJYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-hydroxy-6-methylpyrimidine-4-carboxylate
• IUPAC传统名: ethyl 2-hydroxy-6-methylpyrimidine-4-carboxylate
• 别名: ETHYL 2-HYDROXY-6-METHYLPYRIMIDINE-4-CARBOXYLATE

登记号

• CAS号: 264606-77-1

理论计算性质

• Acid pKa: 13.058206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1024615
• LogD (pH = 7.4): 1.1024606
• Log P: 1.1024616
• 摩尔折射率: 45.6426 cm^3
• 极化性: 17.273304 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

产品相关信息

• 纯度: 98%