3-[1-(2H3)methylpyrrolidin-3-yl]pyridine

• ChemBase ID: 171830
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: c1ccc(cn1)C1CCN(C1)C
• Canonical SMILES: CN1CCC(C1)c1cccnc1
• InChI: InChI=1S/C10H14N2/c1-12-6-4-10(8-12)9-3-2-5-11-7-9/h2-3,5,7,10H,4,6,8H2,1H3
• InChIKey: UEIZUEWXLJOVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(^2H₃)methylpyrrolidin-3-yl]pyridine
• IUPAC Traditional name: 3-[1-(^2H₃)methylpyrrolidin-3-yl]pyridine
• Synonyms: 3-[1-(Methyl-d3)-3-pyrrolidinyl]pyridine; Isonicotine-d3

Database IDs

• PubChem SID: 164227740
• PubChem CID: 71749575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2967975
• LogD (pH = 7.4): -0.66247624
• Log P: 0.8770713
• Molar Refractivity: 49.9388 cm^3
• Polarizability: 19.372368 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I821712

A novel labelled Nicotine (N412420) analogue, a neuronal nicotinic receptor.

REFERENCES

• Aceto, M., et al.: J. Med. Chem., 22, 174 (1979)
• Arneric, S., et al.: J. Pharmacol. Exp. Ther., 270, 310 (1979)
• Damaj, M., et al.: Med. Chem. Res., 4, 483 (1979)