methyl 2-hydroxy-6-methylpyridine-4-carboxylate

• ChemBase编号: 87364
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: O=C(c1cc(nc(c1)C)O)OC
• Canonical SMILES: COC(=O)c1cc(C)nc(c1)O
• InChI: InChI=1S/C8H9NO3/c1-5-3-6(8(11)12-2)4-7(10)9-5/h3-4H,1-2H3,(H,9,10)
• InChIKey: UAWGJLZPZYXSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-6-methylpyridine-4-carboxylate
• IUPAC传统名: methyl 2-hydroxy-6-methylpyridine-4-carboxylate
• 别名: Methyl 2-hydroxy-6-methylpyridine-4-carboxylate; Methyl 2-hydroxy-6-methylisonicotinate 95+%; methyl 2-hydroxy-6-methylisonicotinate

登记号

• CAS号: 98491-78-2
• MDL号: MFCD13188667
• PubChem SID: 162074469
• PubChem CID: 14117784

理论计算性质

• Acid pKa: 11.06456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1812569
• LogD (pH = 7.4): 1.1812192
• Log P: 1.1813127
• 摩尔折射率: 42.8123 cm^3
• 极化性: 16.275124 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

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold

产品相关信息

• 纯度: 98%