ethyl 6-methyl-4-oxo-3H,4H-furo[2,3-d]pyrimidine-5-carboxylate

• ChemBase编号: 249981
• 分子式: C10H10N2O4
• 平均质量: 222.1974
• 单一同位素质量: 222.06405681
• SMILES: c12c(oc(c1C(=O)OCC)C)nc[nH]c2=O
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C10H10N2O4/c1-3-15-10(14)6-5(2)16-9-7(6)8(13)11-4-12-9/h4H,3H2,1-2H3,(H,11,12,13)
• InChIKey: AHMZKPGQSMMFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-4-oxo-3H,4H-furo[2,3-d]pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
• 别名: ethyl 6-methyl-4-oxo-3,4-dihydrofuro[2,3-d]pyrimidine-5-carboxylate

登记号

• MDL号: MFCD07329904
• PubChem SID: 164305891
• PubChem CID: 4962837

理论计算性质

• Acid pKa: 9.263955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51405764
• LogD (pH = 7.4): 0.5089017
• Log P: 0.5141246
• 摩尔折射率: 56.5897 cm^3
• 极化性: 20.061918 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 1.11

产品相关信息

• 纯度: 95%