ethyl 6-hydroxy-2-methylpyridine-3-carboxylate

• ChemBase编号: 798891
• 分子式: C9H11NO3
• 平均质量: 181.18854
• 单一同位素质量: 181.07389322
• SMILES: O(C(=O)c1ccc(nc1C)O)CC
• Canonical SMILES: Cc1nc(O)ccc1C(=O)OCC
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: UEZSEPUDNLUVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-hydroxy-2-methylpyridine-3-carboxylate
• IUPAC传统名: ethyl 6-hydroxy-2-methylpyridine-3-carboxylate
• 别名: ethyl 6-hydroxy-2-methylnicotinate; ETHYL 6-HYDROXY-2-METHYLPYRIDINE-3-CARBOXYLATE

登记号

• CAS号: 3424-43-9

理论计算性质

• Acid pKa: 10.509832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5380642
• LogD (pH = 7.4): 1.5377872
• Log P: 1.5381206
• 摩尔折射率: 47.5609 cm^3
• 极化性: 18.10351 Å^3
• 极化表面积: 59.42 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: 97%; 98%