N-(3-amino-4-methylphenyl)furan-2-carboxamide

• ChemBase ID: 45382
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C(=O)(c1occc1)Nc1cc(c(cc1)C)N
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C12H12N2O2/c1-8-4-5-9(7-10(8)13)14-12(15)11-3-2-6-16-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: HOPAURAUOZNBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)furan-2-carboxamide
• Synonyms: N-(3-Amino-4-methylphenyl)-2-furamide

Database IDs

• MDL Number: MFCD02585705
• PubChem SID: 162050145
• PubChem CID: 855086

CALCULATED PROPERTIES

• Acid pKa: 11.580846
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8056287
• LogD (pH = 7.4): 1.8097916
• Log P: 1.8098727
• Molar Refractivity: 63.724 cm^3
• Polarizability: 22.718126 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