ethyl 2-(4-formyl-6-methylpyrimidin-2-yl)acetate

• ChemBase编号: 803668
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: O(C(=O)Cc1nc(cc(n1)C)C=O)CC
• Canonical SMILES: CCOC(=O)Cc1nc(C)cc(n1)C=O
• InChI: InChI=1S/C10H12N2O3/c1-3-15-10(14)5-9-11-7(2)4-8(6-13)12-9/h4,6H,3,5H2,1-2H3
• InChIKey: GSTWCKDAFZAILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-formyl-6-methylpyrimidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(4-formyl-6-methylpyrimidin-2-yl)acetate
• 别名: ETHYL (4-FORMYL-6-METHYLPYRIMIDIN-2-YL)ACETATE

理论计算性质

• Acid pKa: 19.368412
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5057812
• LogD (pH = 7.4): 1.5057834
• Log P: 1.5057834
• 摩尔折射率: 53.9988 cm^3
• 极化性: 20.395153 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%