3-(1,2,3,6-tetrahydropyridin-2-yl)(2H4)pyridine

• ChemBase编号: 160622
• 分子式: C10H12N2
• 平均质量: 160.21568
• 单一同位素质量: 160.10004839
• SMILES: c1ccncc1C1NCC=CC1
• Canonical SMILES: C1=CCC(NC1)c1cccnc1
• InChI: InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2
• InChIKey: SOPPBXUYQGUQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2,3,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• IUPAC传统名: 3-(1,2,3,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• 别名: (+/-)-1,2,3,6-Tetrahydro-2,3'-bipyridine-d4; (+/-)-Anatabine-d4; (R,S)-Anatabine-2,4,5,6-d4Also See A637502; (+/-)-1,2,3,6-Tetrahydro-2,3'-bipyridine-d4 (Major); (+/-)-Anatabine-d4 (Major); (R,S)-Anatabine-2,4,5,6-d4 (Major)

登记号

• CAS号: 1020719-11-2
• PubChem SID: 162254757
• PubChem CID: 45038165

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.956176
• LogD (pH = 7.4): -0.40024453
• Log P: 1.0180413
• 摩尔折射率: 49.9239 cm^3
• 极化性: 19.240778 Å^3
• 极化表面积: 24.92 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: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Orange Oil; Yellow to Light Brown Oil
• 沸点: 136°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere; Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A637505

Labelled (R,S)-Anatabine is a metabolite of Nicotine (N412420).

Toronto Research Chemicals - A637502

Labelled (R,S)-Anatabine is a metabolite of Nicotine (N412420).

参考文献

• Quan, P.M., et al.: J. Org. Chem., 30, 2769 (1965)
• Maciuk, A., et al.: J. Pharm. Biomed. Anal., 48, 238 (1965)
• Quan, P.M., et al.: J. Org. Chem., 30, 2769 (1965)
• Maciuk, A., et al.: J. Pharm. Biomed. Anal., 48, 238 (1965)