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

• ChemBase编号: 175429
• 分子式: C10H11N3O
• 平均质量: 189.21384
• 单一同位素质量: 189.09021199
• SMILES: c1cncc(c1)C1CC=CCN1N=O
• Canonical SMILES: O=NN1CC=CCC1c1cccnc1
• 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
• InChIKey: ZJOFAFWTOKDIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-nitroso-1,2,3,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• IUPAC传统名: 3-(1-nitroso-3,6-dihydro-2H-pyridin-2-yl)(^2H₄)pyridine
• 别名: NAT-d4 (Major); 1,2,3,6-Tetrahydro-1-nitroso-2,3'-bipyridine-2',4',5',6'-d4 (Major); (R,S)-N-Nitroso Anatabine-2,4,5,6-d4 (Major); NAT-d4; 1,2,3,6-Tetrahydro-1-nitroso-2,3'-bipyridine-2',4',5',6'-d4; (R,S)-N-Nitroso Anatabine-2,4,5,6-d4 Also See N524753

登记号

• CAS号: 1020719-69-0
• PubChem SID: 164231339
• PubChem CID: 45040112

理论计算性质

• 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
• 摩尔折射率: 55.281 cm^3
• 极化性: 20.15633 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

分子性质

理化性质

• 溶解度: Chloroform; Ethanol; Methanol
• 外观: Yellow Oil

安全信息

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

详细说明

Toronto Research Chemicals - N524752

Labelled (R,S)-N-Nitroso Anatabine (N524750). (R,S)-N-Nitroso Anatabin is a metabolite of tobacco, a specific N-nitrosamines. (R,S)-N-Nitroso Anatabine shows mutagenic effects.

Toronto Research Chemicals - N524753

Labelled (R,S)-N-Nitroso Anatabine (N524750). (R,S)-N-Nitroso Anatabin is a metabolite of tobacco, a specific N-nitrosamines. (R,S)-N-Nitroso Anatabine shows mutagenic effects.

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)
• 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)