4-(1-benzofuran-2-yl)pyridine

• ChemBase ID: 261276
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1(oc2c(c1)cccc2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H
• InChIKey: LGTULKCVKOMQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)pyridine
• IUPAC Traditional name: pyridarone
• Synonyms: 4-(1-benzofuran-2-yl)pyridine

Database IDs

• MDL Number: MFCD00866973
• PubChem SID: 164317186
• PubChem CID: 65590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4743335
• LogD (pH = 7.4): 2.4818268
• Log P: 2.4819233
• Molar Refractivity: 57.7559 cm^3
• Polarizability: 24.915468 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%