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

• ChemBase ID: 174884
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1cnc(cc1)C1=NCCC1
• Canonical SMILES: c1ccc(nc1)C1=NCCC1
• InChI: InChI=1S/C9H10N2/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-2,4,6H,3,5,7H2
• InChIKey: NVYOSBQIPCBNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-pyrrol-5-yl)pyridine
• IUPAC Traditional name: 2-(4,5-dihydro-3H-pyrrol-2-yl)pyridine
• Synonyms: 2-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine; 2-(1-Pyrrolin-2-yl)pyridine; Apoferrorosamine; NSC 210764; Ortho-Myosmine; o-Myosmine

Database IDs

• CAS Number: 4593-27-5
• PubChem SID: 164230794
• PubChem CID: 308729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0382371
• LogD (pH = 7.4): 1.1606053
• Log P: 1.1624118
• Molar Refractivity: 43.781 cm^3
• Polarizability: 16.79143 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White to Brown Solid
• Melting Point: 45-46°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M834975

o-Myosmine is a nicotine derivative.

REFERENCES

• Jacob, P., et al.: J. Chromatogr., 583, 145 (1992)