1-methyl-5-(pyridin-2-yl)pyrrolidin-2-one

• ChemBase编号: 82335
• 分子式: C10H12N2O
• 平均质量: 176.21508
• 单一同位素质量: 176.09496301
• SMILES: N1(C(c2ccccn2)CCC1=O)C
• Canonical SMILES: O=C1CCC(N1C)c1ccccn1
• InChI: InChI=1S/C10H12N2O/c1-12-9(5-6-10(12)13)8-4-2-3-7-11-8/h2-4,7,9H,5-6H2,1H3
• InChIKey: MCWXBYVNZTVRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(pyridin-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-(pyridin-2-yl)pyrrolidin-2-one
• 别名: o-Cotinine; 1-Methyl-2-oxo-5-(pyridin-2-yl)pyrrolidine; 1-Methyl-5-(pyridin-2-yl)pyrrolidin-2-one; 1-Methyl-5-(2-pyridyl)-2-pyrrolidinone; (R,S)-ortho-Cotinine; (+/-)-N-Methyl-5-(2-pyridyl)pyrrolidin-2-one; (+/-)-ortho-Cotinine

登记号

• CAS号: 147732-31-8
• MDL号: MFCD01320387
• PubChem SID: 162069454
• PubChem CID: 1227

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43002373
• LogD (pH = 7.4): 0.4441128
• Log P: 0.44429564
• 摩尔折射率: 48.8334 cm^3
• 极化性: 19.112247 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: Yellow Oil
• 沸点: 120-135°C; 120-135°C

安全信息

• 保存条件: Amber Vial, Refrigerator
• 保存注意事项: Irritant/Light Sensitive/Keep Cold

详细说明

Apollo Scientific Ltd - OR2505

A metabolite of nicotine in humans. Used for internal standardization for routine biomonitoring of nicotine metabolites.

Toronto Research Chemicals - C725050

A metabolite of Nicotine in humans. Used for internal standardization for routine biomonitoring of nicotine metabolites.

参考文献

• Sugasawa, S., et al.: Pharma. Bull., et al.: 2, 39 (1954)
• Thompson, J.A., et al.: J. Chromatog., 231, 53 (1954)
• Seeman, J.I., et al.: J. Org. Chem., 51, 1548 (1986)