2,5-dimethyl 4-hydroxypyridine-2,5-dicarboxylate

• ChemBase编号: 801970
• 分子式: C9H9NO5
• 平均质量: 211.17146
• 单一同位素质量: 211.04807239
• SMILES: n1c(cc(c(c1)C(=O)OC)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(c(c1)O)C(=O)OC
• InChI: InChI=1S/C9H9NO5/c1-14-8(12)5-4-10-6(3-7(5)11)9(13)15-2/h3-4H,1-2H3,(H,10,11)
• InChIKey: QMGWWXSLJUBKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl 4-hydroxypyridine-2,5-dicarboxylate
• IUPAC传统名: 2,5-dimethyl 4-hydroxypyridine-2,5-dicarboxylate
• 别名: DIMETHYL 4-HYDROXYPYRIDINE-2,5-DICARBOXYLATE

理论计算性质

• Acid pKa: 10.079443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2947932
• LogD (pH = 7.4): 1.2939267
• Log P: 1.2948123
• 摩尔折射率: 49.5606 cm^3
• 极化性: 19.044971 Å^3
• 极化表面积: 85.72 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: 98%