N-(4-amino-2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 12915
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1cc2c(cc1)cc(o2)C(=O)Nc1c(cc(cc1)N)OC
• Canonical SMILES: COc1cc(N)ccc1NC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C16H14N2O3/c1-20-14-9-11(17)6-7-12(14)18-16(19)15-8-10-4-2-3-5-13(10)21-15/h2-9H,17H2,1H3,(H,18,19)
• InChIKey: KONPKGRNCLCEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 335210-03-2
• MDL Number: MFCD02258029
• PubChem SID: 160976222
• PubChem CID: 675397

CALCULATED PROPERTIES

• Acid pKa: 10.2232895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.15393
• LogD (pH = 7.4): 2.15699
• Log P: 2.1576579
• Molar Refractivity: 81.4737 cm^3
• Polarizability: 30.981274 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false