1-benzofuran-3-carboxamide

• ChemBase ID: 248334
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(coc2c1cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1coc2c1cccc2
• InChI: InChI=1S/C9H7NO2/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H2,10,11)
• InChIKey: LIQVEXOTZPWBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-3-carboxamide
• IUPAC Traditional name: 1-benzofuran-3-carboxamide
• Synonyms: 1-benzofuran-3-carboxamide

Database IDs

• MDL Number: MFCD01006723
• PubChem SID: 164304244
• PubChem CID: 595233

CALCULATED PROPERTIES

• Acid pKa: 14.22891
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9830095
• LogD (pH = 7.4): 0.9830096
• Log P: 0.9830095
• Molar Refractivity: 43.9775 cm^3
• Polarizability: 17.541096 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%