3-[(2R)-1-nitroso-1,2,3,6-tetrahydropyridin-2-yl]pyridine

• ChemBase编号: 175427
• 分子式: C10H11N3O
• 平均质量: 189.21384
• 单一同位素质量: 189.09021199
• SMILES: C1=CC[C@@H](N(C1)N=O)c1cccnc1
• Canonical SMILES: O=NN1CC=CC[C@@H]1c1cccnc1
• InChI: InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m1/s1
• InChIKey: ZJOFAFWTOKDIFH-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R)-1-nitroso-1,2,3,6-tetrahydropyridin-2-yl]pyridine
• IUPAC传统名: 3-[(2R)-1-nitroso-3,6-dihydro-2H-pyridin-2-yl]pyridine
• 别名: (2R)-1,2,3,6-Tetrahydro-1-nitroso-2,3'-bipyridine; (R)-N-Nitroso Anatabine

登记号

• PubChem SID: 164231337
• PubChem CID: 29985845

理论计算性质

• 摩尔折射率: 55.281 cm^3
• 极化性: 20.131771 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1825304
• LogD (pH = 7.4): 1.2486048
• Log P: 1.2495335

详细说明

Toronto Research Chemicals - N524740

The R-enantiomer metabolite of tobacco, a specific N-nitrosamines with carcinogenic activity.

参考文献

• Hoffmann, D., et al.: Cancer Res., 39, 2505 (1979)
• Hecht, S., et al.: Chem. Res. Toxicol., 11, 559 (1979)
• Hecht, S., et al.: Mutation. Res., 424, 127 (1979)
• Wang, M., et al.: Chem. Res. Toxicol., 16, 616 (1979)