2-aminoethyl pyridine-3-carboxylate

• ChemBase编号: 175133
• 分子式: C8H10N2O2
• 平均质量: 166.1772
• 单一同位素质量: 166.07422757
• SMILES: c1cncc(c1)C(=O)OCCN
• Canonical SMILES: NCCOC(=O)c1cccnc1
• InChI: InChI=1S/C8H10N2O2/c9-3-5-12-8(11)7-2-1-4-10-6-7/h1-2,4,6H,3,5,9H2
• InChIKey: JYMSVNHODSJOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-aminoethyl pyridine-3-carboxylate
• IUPAC传统名: 2-aminoethyl pyridine-3-carboxylate
• 别名: 3-Pyridinecarboxylic Acid 2-Aminoethyl Ester Dihydrochloride; Nicotinic Acid 2-Aminoethyl Ester Dihydrochloride

登记号

• CAS号: 87330-70-9
• PubChem SID: 164231043
• PubChem CID: 3071120

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9930735
• LogD (pH = 7.4): -1.8442264
• Log P: -0.037933454
• 摩尔折射率: 43.8762 cm^3
• 极化性: 17.229687 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N429280

Nicotinic Acid 2-Aminoethyl Ester is an ester derivative of Nicotinic Acid with potential anticholesteremic activity. It is used in the preparation of hypolipidemic agents.

参考文献

• Seki, K. Chem. Pharmac. Bull., 31, 4116 (1983)