ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate

• ChemBase编号: 58894
• 分子式: C10H10N2O3
• 平均质量: 206.198
• 单一同位素质量: 206.06914219
• SMILES: c1(c(nc(c(c1)C#N)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1O)C
• InChI: InChI=1S/C10H10N2O3/c1-3-15-10(14)8-4-7(5-11)6(2)12-9(8)13/h4H,3H2,1-2H3,(H,12,13)
• InChIKey: IOFDGVXYARBFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate
• IUPAC传统名: ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate
• 别名: Ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate; Ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate; 5-(Ethoxycarbonyl)-6-hydroxy-2-methylnicotinonitrile; Ethyl 5-cyano-2-hydroxy-6-methylnicotinate

登记号

• MDL号: MFCD01311996
• PubChem SID: 162063657
• PubChem CID: 56773832

理论计算性质

• Acid pKa: 10.1753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0442078
• LogD (pH = 7.4): 2.0435002
• Log P: 2.0442169
• 摩尔折射率: 53.2825 cm^3
• 极化性: 19.964523 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 216 - 218 °C; 216-218°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: > 95%; 95+%