6-(dimethoxymethyl)-2-hydroxypyridine-3-carboxylic acid

• ChemBase编号: 309818
• 分子式: C9H11NO5
• 平均质量: 213.18734
• 单一同位素质量: 213.06372246
• SMILES: c1(c(nc(C(OC)OC)cc1)O)C(=O)O
• Canonical SMILES: COC(c1ccc(c(n1)O)C(=O)O)OC
• InChI: InChI=1S/C9H11NO5/c1-14-9(15-2)6-4-3-5(8(12)13)7(11)10-6/h3-4,9H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: CZJSQHBIIDJZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethoxymethyl)-2-hydroxypyridine-3-carboxylic acid
• IUPAC传统名: 6-(dimethoxymethyl)-2-hydroxypyridine-3-carboxylic acid
• 别名: 6-(dimethoxymethyl)-2-hydroxynicotinic acid

登记号

• MDL号: MFCD12974278

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36478138
• LogD (pH = 7.4): -1.7213864
• Log P: 1.665684
• 摩尔折射率: 50.4462 cm^3
• 极化性: 19.426685 Å^3
• 极化表面积: 88.88 Å^2