3-(3,4,5,6-tetrahydropyridin-2-yl)(2H4)pyridine

• ChemBase ID: 160603
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1ccncc1C1=NCCCC1
• Canonical SMILES: c1ccc(cn1)C1=NCCCC1
• InChI: InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2
• InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• IUPAC Traditional name: 3-(3,4,5,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• Synonyms: 3,4,5,6-Tetrahydro-2,3’-bipyridine-d4; Anabaseine-d4

Database IDs

• CAS Number: 1020719-05-4
• PubChem SID: 162254738
• PubChem CID: 45038162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4939961
• LogD (pH = 7.4): 1.1978287
• Log P: 1.2211301
• Molar Refractivity: 48.754 cm^3
• Polarizability: 18.658375 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - A637152

A isotopically labelled naturally occurring neurotoxin produced by hoplonemertine sea worms competes with the natural neurotransmitter acetylcholine when binding to nicotinic receptor sites.

REFERENCES

• Zoltewicz, J.A., et al.: Heterocycles, 35, 171 (1993)