methyl 5-ethylpyridine-2-carboxylate

• ChemBase编号: 173719
• 分子式: C9H11NO2
• 平均质量: 165.18914
• 单一同位素质量: 165.0789786
• SMILES: c1(cnc(cc1)C(=O)OC)CC
• Canonical SMILES: COC(=O)c1ccc(cn1)CC
• InChI: InChI=1S/C9H11NO2/c1-3-7-4-5-8(10-6-7)9(11)12-2/h4-6H,3H2,1-2H3
• InChIKey: JMRIMSFIKIBYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-ethylpyridine-2-carboxylate
• IUPAC传统名: methyl 5-ethylpyridine-2-carboxylate
• 别名: 5-Ethyl-pyridine-2-carboxylic Acid Methyl Ester; Methyl 5-Ethyl-2-pyridine-carboxylate

登记号

• CAS号: 13509-14-3
• PubChem SID: 164229629
• PubChem CID: 29983769

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9023826
• LogD (pH = 7.4): 1.9028844
• Log P: 1.9028907
• 摩尔折射率: 45.1966 cm^3
• 极化性: 17.467276 Å^3
• 极化表面积: 39.19 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

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Oil

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere