methyl 3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate

• ChemBase编号: 117485
• 分子式: C9H12N2O4
• 平均质量: 212.20258
• 单一同位素质量: 212.07970687
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H12N2O4/c1-5-6(3-4-7(12)15-2)8(13)11-9(14)10-5/h3-4H2,1-2H3,(H2,10,11,13,14)
• InChIKey: FPDORGPOTDUELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate
• IUPAC传统名: methyl 3-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)propanoate
• 别名: methyl 3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate

登记号

• MDL号: MFCD16653160
• PubChem SID: 162102279
• PubChem CID: 33679720

理论计算性质

• Acid pKa: 9.99928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5428918
• LogD (pH = 7.4): -0.54395705
• Log P: -0.54287815
• 摩尔折射率: 51.782 cm^3
• 极化性: 19.659481 Å^3
• 极化表面积: 84.5 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

• 分配系数: -0.674

产品相关信息

• 纯度: 95+%