3-(1H-pyrrol-2-yl)pyridine

• ChemBase ID: 82182
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: [nH]1c(ccc1)c1cccnc1
• Canonical SMILES: c1ccc(cn1)c1ccc[nH]1
• InChI: InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H
• InChIKey: CBTWKRLUNDZXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-2-yl)pyridine
• IUPAC Traditional name: 3-(1H-pyrrol-2-yl)pyridine
• Synonyms: 3-(1H-pyrrol-2-yl)pyridine; 2-(3-Pyridyl)pyrrole; 3-(1H-Pyrrol-2-yl)pyridine; β-Nornicotyrine

Database IDs

• CAS Number: 494-98-4
• MDL Number: MFCD01320445
• PubChem SID: 162069301
• PubChem CID: 68125

CALCULATED PROPERTIES

• Acid pKa: 16.331211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3617077
• LogD (pH = 7.4): 1.4021372
• Log P: 1.402684
• Molar Refractivity: 43.6736 cm^3
• Polarizability: 18.161533 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Light Grey Brown Solid
• Melting Point: 98-99°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Light, Air Sensitive

REFERENCES

• Beckett, A., et al.: J. Pharm. Pharmacol., 24, 115 (1972)
• Zwickenpflug, W., et al.: Chem. Res. Toxicol., 19, 150 (1972)