3-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridine

• ChemBase ID: 167641
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1ccncc1C1=CCCN1C
• Canonical SMILES: CN1CCC=C1c1cccnc1
• InChI: InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3
• InChIKey: TVKHGXPZBZKXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridine
• IUPAC Traditional name: 4,5-dihydronicotyrine
• Synonyms: 3-(4,5-Dihydro-1-methyl-1H-pyrrol-2-yl)pyridine; 3-(4,5-Dihydro-1-methylpyrrol-2-yl)pyridine; N-Methylmyosmine; Dihydro Nicotyrine

Database IDs

• CAS Number: 525-74-6
• PubChem SID: 162261774
• PubChem CID: 4206586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4257728
• LogD (pH = 7.4): 0.29965392
• Log P: 0.8302781
• Molar Refractivity: 51.1484 cm^3
• Polarizability: 18.88785 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Light-Yellow Oil
• Boiling Point: 80-81°C/2mmHg

Safety Information

• Storage Condition: -86°C

DETAILS

Toronto Research Chemicals - D449175

A metabolite of Nicotine (N412420). Conversion of Nicotine into Nornicotine and N-Methylmyosmine by fungi.FOR SHIPMENT IN NORTH AMERICA ONLY.

REFERENCES

• Campain, J., et al.: Toxicol. Sci., 79, 1 (2004)
• Xun, L., et al.: J. Biol. Chem., 279, 6696 (2004)
• Wang, S., et al.: Microbiology, 153, 1556 (2004)