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

• ChemBase ID: 175429
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-nitroso-1,2,3,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• IUPAC Traditional name: 3-(1-nitroso-3,6-dihydro-2H-pyridin-2-yl)(^2H₄)pyridine
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1825304
• LogD (pH = 7.4): 1.2486048
• Log P: 1.2495335
• Molar Refractivity: 55.281 cm^3
• Polarizability: 20.15633 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

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.

REFERENCES

• 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)