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

• ChemBase ID: 13122
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1cc2c(cc1)cc(o2)C(=O)Nc1c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C16H14N2O2/c1-10-8-12(17)6-7-13(10)18-16(19)15-9-11-4-2-3-5-14(11)20-15/h2-9H,17H2,1H3,(H,18,19)
• InChIKey: OGECFYOWRHXWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 433252-24-5
• MDL Number: MFCD03030599
• PubChem SID: 160976429
• PubChem CID: 822007

CALCULATED PROPERTIES

• Acid pKa: 11.127713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8165245
• LogD (pH = 7.4): 2.8285167
• Log P: 2.8287506
• Molar Refractivity: 80.0517 cm^3
• Polarizability: 30.240225 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