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

• ChemBase ID: 174008
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1cnc(c(c1)C1=NCCC1)C
• Canonical SMILES: Cc1ncccc1C1=NCCC1
• InChI: InChI=1S/C10H12N2/c1-8-9(4-2-6-11-8)10-5-3-7-12-10/h2,4,6H,3,5,7H2,1H3
• InChIKey: MURICPYROPBZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65719-03-1
• PubChem SID: 164229918
• PubChem CID: 29984007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08307172
• LogD (pH = 7.4): 0.87732726
• Log P: 0.9079316
• Molar Refractivity: 48.7445 cm^3
• Polarizability: 18.555079 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow to Light Brown Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M323090

Nicotine analog.