3-(1-methylpyrrolidin-3-yl)pyridine

• ChemBase ID: 171829
• 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-methylpyrrolidin-3-yl)pyridine
• IUPAC Traditional name: 3-(1-methylpyrrolidin-3-yl)pyridine
• Synonyms: 3-(1-Methyl-3-pyrrolidinyl)pyridine; Isonicotine

Database IDs

• CAS Number: 92118-22-4
• PubChem SID: 164227739
• PubChem CID: 545517

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: 19.372366 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow to Brown Oil

Safety Information

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

DETAILS

Toronto Research Chemicals - I821710

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

REFERENCES

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