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

• ChemBase ID: 160622
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• IUPAC Traditional name: 3-(1,2,3,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• Synonyms: (+/-)-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)

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.956176
• LogD (pH = 7.4): -0.40024453
• Log P: 1.0180413
• Molar Refractivity: 49.9239 cm^3
• Polarizability: 19.240778 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Orange Oil; Yellow to Light Brown Oil
• Boiling Point: 136°C

Safety Information

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

DETAILS

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).

REFERENCES

• 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)