ethyl 3-aminopyridine-2-carboxylate

• ChemBase编号: 168080
• 分子式: C8H10N2O2
• 平均质量: 166.1772
• 单一同位素质量: 166.07422757
• SMILES: c1ccc(c(n1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1ncccc1N
• InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)7-6(9)4-3-5-10-7/h3-5H,2,9H2,1H3
• InChIKey: FKDRDUIRSZRBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-aminopyridine-2-carboxylate
• IUPAC传统名: ethyl 3-aminopyridine-2-carboxylate
• 别名: 3-Amino-2-pyridinecarboxylic Acid Ethyl Ester; 3-Amino-picolinic Acid Ethyl Ester; Ethyl 3-Aminopicolinate; Ethyl 3-Aminopyridine-2-carboxylate; Ethyl 3-Aminopyridine-2-carboxylate; Ethyl 3-aminopicolinate

登记号

• CAS号: 27507-15-9
• MDL号: MFCD00661294
• PubChem SID: 162262212
• PubChem CID: 565054

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1223589
• LogD (pH = 7.4): 1.1227773
• Log P: 1.1227827
• 摩尔折射率: 45.0034 cm^3
• 极化性: 16.863007 Å^3
• 极化表面积: 65.21 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: 127 - 129°C
• 疏水性(logP): 1.37

产品相关信息

• 纯度: 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - E705505

A synthetic intermediate for the synthesis of Kenpaullone derivatives, Cannabinoid receptor ligands, and nociceptive agents.

参考文献

• Kunick, C., et al.: Bioorg. Med. Chem. Lett., 14, 413 (2004)
• Stukenbrock, H., et al.: J. Med. Chem., 51, 2196 (2004)