N-(4-amino-2-methylphenyl)furan-2-carboxamide

• ChemBase ID: 14189
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(NC(=O)c2ccco2)c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1ccco1
• InChI: InChI=1S/C12H12N2O2/c1-8-7-9(13)4-5-10(8)14-12(15)11-3-2-6-16-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: KYIFBTMTQXRRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)furan-2-carboxamide
• Synonyms: N-(4-amino-2-methylphenyl)furan-2-carboxamide; N-(4-Amino-2-methylphenyl)-2-furamide

Database IDs

• CAS Number: 404832-64-0
• MDL Number: MFCD02018047
• PubChem SID: 160977496
• PubChem CID: 736260

CALCULATED PROPERTIES

• Acid pKa: 11.253431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7995378
• LogD (pH = 7.4): 1.8097351
• Log P: 1.8098727
• Molar Refractivity: 63.724 cm^3
• Polarizability: 22.7179 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.448

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%