N-(4-aminophenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 14863
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c12c(oc(c1)C(=O)Nc1ccc(cc1)N)cccc2
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C15H12N2O2/c16-11-5-7-12(8-6-11)17-15(18)14-9-10-3-1-2-4-13(10)19-14/h1-9H,16H2,(H,17,18)
• InChIKey: QVFWXFHUDRVMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(4-aminophenyl)-1-benzofuran-2-carboxamide
• Synonyms: Benzofuran-2-carboxylic acid (4-amino-phenyl)-amide; N-(4-aminophenyl)benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD03031843
• PubChem SID: 160978170
• PubChem CID: 939019

CALCULATED PROPERTIES

• Acid pKa: 11.022308
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3081641
• LogD (pH = 7.4): 2.3151393
• Log P: 2.315329
• Molar Refractivity: 75.0105 cm^3
• Polarizability: 28.473574 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false