3-(2,5-dimethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase编号: 114460
• 分子式: C13H12N2O6
• 平均质量: 292.24418
• 单一同位素质量: 292.06953611
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]cc(c1=O)C(=O)O)OC
• InChI: InChI=1S/C13H12N2O6/c1-20-7-3-4-10(21-2)9(5-7)15-11(16)8(12(17)18)6-14-13(15)19/h3-6H,1-2H3,(H,14,19)(H,17,18)
• InChIKey: FZSJCMHPWUUAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-2,6-dioxo-3H-pyrimidine-5-carboxylic acid
• 别名: 3-(2,5-dimethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD21091644
• PubChem SID: 162099447
• PubChem CID: 52903504

理论计算性质

• Acid pKa: 2.6892138
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.437941
• LogD (pH = 7.4): -3.2043092
• Log P: 0.29824406
• 摩尔折射率: 69.6443 cm^3
• 极化性: 26.699816 Å^3
• 极化表面积: 105.17 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

• 分配系数: 0.261

产品相关信息

• 纯度: 95%