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

• ChemBase ID: 260766
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c1(c[nH]cc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1c[nH]cc1
• InChI: InChI=1S/C9H8N2/c1-2-5-11-9(3-1)8-4-6-10-7-8/h1-7,10H
• InChIKey: ATBQNMCKZCSBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-3-yl)pyridine
• IUPAC Traditional name: 2-(1H-pyrrol-3-yl)pyridine
• Synonyms: 2-(1H-pyrrol-3-yl)pyridine

Database IDs

• MDL Number: MFCD03085998
• PubChem SID: 164316676
• PubChem CID: 820397

CALCULATED PROPERTIES

• Acid pKa: 16.252401
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8497812
• LogD (pH = 7.4): 1.8682916
• Log P: 1.8685331
• Molar Refractivity: 43.4241 cm^3
• Polarizability: 18.17324 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%