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

• ChemBase ID: 11160
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)c1occc1
• Canonical SMILES: COc1cc(N)ccc1NC(=O)c1ccco1
• InChI: InChI=1S/C12H12N2O3/c1-16-11-7-8(13)4-5-9(11)14-12(15)10-3-2-6-17-10/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: CMHQZTVPXAZJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)furan-2-carboxamide
• Synonyms: Furan-2-carboxylic acid (4-amino-2-methoxy-phenyl) -amide; N-(4-Amino-2-methoxyphenyl)-2-furamide; N-(4-Amino-2-methoxyphenyl)furan-2-carboxamide

Database IDs

• CAS Number: 110506-35-9
• MDL Number: MFCD02258028
• PubChem SID: 160974467
• PubChem CID: 736352

CALCULATED PROPERTIES

• Acid pKa: 10.3490095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1356406
• LogD (pH = 7.4): 1.1382757
• Log P: 1.13878
• Molar Refractivity: 65.146 cm^3
• Polarizability: 23.494774 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