1-[(2-hydroxyethoxy)methyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 796731
• 分子式: C8H12N2O4
• 平均质量: 200.19188
• 单一同位素质量: 200.07970687
• SMILES: c1(c(=O)[nH]c(=O)n(c1)COCCO)C
• Canonical SMILES: Cc1cn(COCCO)c(=O)[nH]c1=O
• InChI: InChI=1S/C8H12N2O4/c1-6-4-10(5-14-3-2-11)8(13)9-7(6)12/h4,11H,2-3,5H2,1H3,(H,9,12,13)
• InChIKey: ATKOZYBRBNGECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxyethoxy)methyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2-hydroxyethoxy)methyl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-((2-Hydroxyethoxy)Methyl)-5-MethylpyriMidine-2,4(1H,3H)-dione

登记号

• CAS号: 68724-11-8

理论计算性质

• Acid pKa: 8.966501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8631877
• LogD (pH = 7.4): -0.87453336
• Log P: -0.86304104
• 摩尔折射率: 47.3684 cm^3
• 极化性: 18.377232 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%