3-methyl-5-(1-methylpyrrolidin-2-yl)pyridine

• ChemBase ID: 174021
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c1(cncc(c1)C1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1c1cncc(c1)C
• InChI: InChI=1S/C11H16N2/c1-9-6-10(8-12-7-9)11-4-3-5-13(11)2/h6-8,11H,3-5H2,1-2H3
• InChIKey: WPPLPODBERCBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(1-methylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 3-methyl-5-(1-methylpyrrolidin-2-yl)pyridine
• Synonyms: 3-Methyl-5-(1-methyl-2-pyrrolidinyl)pyridine; (±)-5-Methylnicotine; rac-5-Methylnicotine

Database IDs

• CAS Number: 82111-06-6
• PubChem SID: 164229931
• PubChem CID: 4622927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4536986
• LogD (pH = 7.4): 0.19725406
• Log P: 1.6759561
• Molar Refractivity: 54.6962 cm^3
• Polarizability: 21.216139 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light Red Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M323250

rac-5-Methylnicotine is a tobacco alkaloid as a Nicotine analog (N412420). rac-5-Methylnicotine is used as an insecticide.

REFERENCES

• Cheng, Y., et al.: Biochem. Pharmacol., 22, 3099 (1973)
• ,,,Abreo, M; J Med Chem 1996, 39, 817,,,Dukat, M; Eur J Med Chem 1996, 31, 875,,,