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

• ChemBase ID: 174010
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1cc(ncc1C1=NCCC1)C
• Canonical SMILES: Cc1ccc(cn1)C1=NCCC1
• InChI: InChI=1S/C10H12N2/c1-8-4-5-9(7-12-8)10-3-2-6-11-10/h4-5,7H,2-3,6H2,1H3
• InChIKey: XCUULVSJRRKMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpyridine
• IUPAC Traditional name: 5-(4,5-dihydro-3H-pyrrol-2-yl)-2-methylpyridine
• Synonyms: 5-(3,4-Dihydro-2H-pyrrol-5-yl)-2-methyl-pyridine; 6-Methyl Myosmine

Database IDs

• CAS Number: 77629-49-3
• PubChem SID: 164229920
• PubChem CID: 12749677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.060502157
• LogD (pH = 7.4): 0.8756266
• Log P: 0.9079316
• Molar Refractivity: 48.7445 cm^3
• Polarizability: 18.554531 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 Solid
• Melting Point: 72-75°C

DETAILS

Toronto Research Chemicals - M323105

Nicotine analog.

REFERENCES

• Yamamoto, I., et al.: Agr. Biol. Chem., 27, 446 (1963)