methyl 5-formyl-4-hydroxypyridine-2-carboxylate

• ChemBase编号: 801985
• 分子式: C8H7NO4
• 平均质量: 181.14548
• 单一同位素质量: 181.03750771
• SMILES: n1c(cc(c(c1)C=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(c(c1)O)C=O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)6-2-7(11)5(4-10)3-9-6/h2-4H,1H3,(H,9,11)
• InChIKey: YUHITMFFVWWQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-formyl-4-hydroxypyridine-2-carboxylate
• IUPAC传统名: methyl 5-formyl-4-hydroxypyridine-2-carboxylate
• 别名: METHYL 5-FORMYL-4-HYDROXYPYRIDINE-2-CARBOXYLATE

理论计算性质

• Acid pKa: 8.773153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0035946
• LogD (pH = 7.4): 0.9862621
• Log P: 1.0038377
• 摩尔折射率: 44.1193 cm^3
• 极化性: 16.476717 Å^3
• 极化表面积: 76.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%