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

• ChemBase ID: 271878
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1(oc2c(c1)cccc2)C(=O)c1ncccc1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)c1ccccn1
• InChI: InChI=1S/C14H9NO2/c16-14(11-6-3-4-8-15-11)13-9-10-5-1-2-7-12(10)17-13/h1-9H
• InChIKey: AIWBXPOZNQQOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11203487
• PubChem SID: 164327788
• PubChem CID: 29075990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6797721
• LogD (pH = 7.4): 2.6798997
• Log P: 2.6799014
• Molar Refractivity: 62.8232 cm^3
• Polarizability: 25.488817 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.039

Product Information

• Purity: 95%