ethyl 2-(furan-2-yl)-4-hydroxy-6-methylpyrimidine-5-carboxylate

• ChemBase编号: 255851
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: n1c(c(c(nc1c1occc1)C)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1c(C)nc(nc1O)c1ccco1
• InChI: InChI=1S/C12H12N2O4/c1-3-17-12(16)9-7(2)13-10(14-11(9)15)8-5-4-6-18-8/h4-6H,3H2,1-2H3,(H,13,14,15)
• InChIKey: NSYFRVLJBBNYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(furan-2-yl)-4-hydroxy-6-methylpyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-(furan-2-yl)-4-hydroxy-6-methylpyrimidine-5-carboxylate
• 别名: ethyl 2-(2-furyl)-4-hydroxy-6-methylpyrimidine-5-carboxylate

登记号

• MDL号: MFCD09403622
• PubChem SID: 164311761
• PubChem CID: 17485409

理论计算性质

• Acid pKa: 12.291402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0565639
• LogD (pH = 7.4): 3.0565586
• Log P: 3.056564
• 摩尔折射率: 74.1841 cm^3
• 极化性: 24.393515 Å^3
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.265

产品相关信息

• 纯度: 95%