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

• ChemBase ID: 174023
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c1c(ncc(c1)C1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1c1ccc(nc1)C
• InChI: InChI=1S/C11H16N2/c1-9-5-6-10(8-12-9)11-4-3-7-13(11)2/h5-6,8,11H,3-4,7H2,1-2H3
• InChIKey: SWNIAVIKMKSDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(1-methylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-methyl-5-(1-methylpyrrolidin-2-yl)pyridine
• Synonyms: 3-Methyl-6-(1-methyl-2-pyrrolidinyl)pyridine; (+/-)-6-Methylnicotine

Database IDs

• CAS Number: 101540-79-8
• PubChem SID: 164229933
• PubChem CID: 5020711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7906339
• LogD (pH = 7.4): -0.10944036
• Log P: 1.2939049
• Molar Refractivity: 54.2465 cm^3
• Polarizability: 21.216366 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M323255

A metabolite of Nicotine.

REFERENCES

• Dukat, M., et al.: Bioorg. Med. Chem. Lett., 15, 4308 (2005)
• Ramunno, A., et al.: Bioorg. Med. Chem. Lett., 15, 3237 (2005)