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

• ChemBase ID: 14883
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(NC(=O)c2ccco2)cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)NC(=O)c1ccco1
• InChI: InChI=1S/C12H12N2O3/c1-16-10-5-4-8(7-9(10)13)14-12(15)11-3-2-6-17-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: OAOFCCHQBQISGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(3-amino-4-methoxyphenyl)furan-2-carboxamide
• Synonyms: N-(3-amino-4-methoxyphenyl)furan-2-carboxamide; Furan-2-carboxylic acid (3-amino-4-methoxy-phenyl)-amide

Database IDs

• MDL Number: MFCD04182150
• PubChem SID: 160978190
• PubChem CID: 652588

CALCULATED PROPERTIES

• Acid pKa: 11.216341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1329491
• LogD (pH = 7.4): 1.1386423
• Log P: 1.13878
• Molar Refractivity: 65.146 cm^3
• Polarizability: 23.494673 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