methyl 6-hydroxy-2-methylpyridine-3-carboxylate

• ChemBase编号: 282751
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: c1(c(nc(cc1)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1C)O
• InChI: InChI=1S/C8H9NO3/c1-5-6(8(11)12-2)3-4-7(10)9-5/h3-4H,1-2H3,(H,9,10)
• InChIKey: NYZKFYQERYBEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-hydroxy-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 6-hydroxy-2-methylpyridine-3-carboxylate
• 别名: methyl 6-hydroxy-2-methylpyridine-3-carboxylate; methyl 6-hydroxy-2-methylnicotinate

登记号

• CAS号: 223788-08-7
• MDL号: MFCD11616140
• PubChem SID: 180668282
• PubChem CID: 11788501

理论计算性质

• Acid pKa: 10.512621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1812562
• LogD (pH = 7.4): 1.1809814
• Log P: 1.1813127
• 摩尔折射率: 42.8123 cm^3
• 极化性: 16.275162 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 222 - 224°C
• 疏水性(logP): 1.635

产品相关信息

• 纯度: 95%; 98%