ethyl 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylate

• ChemBase编号: 51010
• 分子式: C11H11BrN2O2
• 平均质量: 283.12124
• 单一同位素质量: 282.0003896
• SMILES: n1c(c(c(c(c1C)Br)C)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(C)c(c(c1C#N)C)Br
• InChI: InChI=1S/C11H11BrN2O2/c1-4-16-11(15)10-8(5-13)6(2)9(12)7(3)14-10/h4H2,1-3H3
• InChIKey: MKISKUFLWWXQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylate
• IUPAC传统名: ethyl 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylate
• 别名: 5-Bromo-4,6-dimethyl-2-(ethoxycarbonyl)nicotinonitrile; Ethyl 5-bromo-3-cyano-4,6-dimethylpyridine-2-carboxylate 95+%; Ethyl 5-bromo-3-cyano-4,6-dimethyl-2-pyridinecarboxylate

登记号

• MDL号: MFCD14584830
• PubChem SID: 162055773
• PubChem CID: 49757515

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.571349
• LogD (pH = 7.4): 2.571349
• Log P: 2.571349
• 摩尔折射率: 63.2801 cm^3
• 极化性: 23.984251 Å^3
• 极化表面积: 62.98 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: 84 - 86 °C; 84-86°C

安全信息

• 保存注意事项: IRRITANT; Toxic/Light Sensitive
• TSCA收录: false

产品相关信息

• 纯度: >95%