3-(1-benzofuran-2-carbonyl)pyridine

• ChemBase ID: 271812
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1(oc2c(c1)cccc2)C(=O)c1cnccc1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)c1cccnc1
• InChI: InChI=1S/C14H9NO2/c16-14(11-5-3-7-15-9-11)13-8-10-4-1-2-6-12(10)17-13/h1-9H
• InChIKey: DOLCUKYSDPPKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-benzofuran-2-carbonyl)pyridine
• Synonyms: 3-[(1-benzofuran-2-yl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD11203485
• PubChem SID: 164327722
• PubChem CID: 22725241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.289172
• LogD (pH = 7.4): 2.2939892
• Log P: 2.294051
• Molar Refractivity: 63.1952 cm^3
• Polarizability: 25.483923 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.639

Product Information

• Purity: 95%