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

• ChemBase编号: 54126
• 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)O)C)C(=O)OCC
• Canonical SMILES: Cc1nc(O)c(cc1C(=O)OCC)C#N
• InChI: InChI=1S/C10H10N2O3/c1-3-15-10(14)8-4-7(5-11)9(13)12-6(8)2/h4H,3H2,1-2H3,(H,12,13)
• InChIKey: FCPREFULXHVXGA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10568202
• PubChem SID: 162058889
• PubChem CID: 3016759

理论计算性质

• Acid pKa: 9.271897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3941445
• LogD (pH = 7.4): 1.3885144
• Log P: 1.3942169
• 摩尔折射率: 53.2825 cm^3
• 极化性: 19.964502 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%