3-(3,4-dihydro-2H-pyrrol-5-yl)-5-methylpyridine

• ChemBase ID: 174009
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1c(cncc1C1=NCCC1)C
• Canonical SMILES: Cc1cncc(c1)C1=NCCC1
• InChI: InChI=1S/C10H12N2/c1-8-5-9(7-11-6-8)10-3-2-4-12-10/h5-7H,2-4H2,1H3
• InChIKey: VEZJZUAPDXWXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-pyrrol-5-yl)-5-methylpyridine
• IUPAC Traditional name: 3-(4,5-dihydro-3H-pyrrol-2-yl)-5-methylpyridine
• Synonyms: 3-(3,4-Dihydro-2H-pyrrol-5-yl)-5-methyl-pyridine; 5-Methyl Myosmine

Database IDs

• CAS Number: 102780-52-9
• PubChem SID: 164229919
• PubChem CID: 12749676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52481043
• LogD (pH = 7.4): 1.2636966
• Log P: 1.2899828
• Molar Refractivity: 49.1942 cm^3
• Polarizability: 18.554674 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Light Yellow Liquid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M323100

A metabolite of Nicotine.