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

• ChemBase编号: 43369
• 分子式: C10H9ClN2O2
• 平均质量: 224.64366
• 单一同位素质量: 224.03525522
• SMILES: c1(c(nc(c(c1)C(=O)OCC)Cl)C)C#N
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1Cl)C
• InChI: InChI=1S/C10H9ClN2O2/c1-3-15-10(14)8-4-7(5-12)6(2)13-9(8)11/h4H,3H2,1-2H3
• InChIKey: VDAPYXHAXWXNDK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01565859
• PubChem SID: 162048132
• PubChem CID: 2758816

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9275465
• LogD (pH = 7.4): 1.9275465
• Log P: 1.9275465
• 摩尔折射率: 56.8542 cm^3
• 极化性: 21.316427 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: 49 - 51 °C; 49-51°C

安全信息

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

产品相关信息

• 纯度: >95%