N-(5-amino-2-methoxyphenyl)furan-2-carboxamide

• ChemBase ID: 22821
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1occc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)N
• InChI: InChI=1S/C12H12N2O3/c1-16-10-5-4-8(13)7-9(10)14-12(15)11-3-2-6-17-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: YCNHDBQRHMUSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)furan-2-carboxamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-furamide

Database IDs

• CAS Number: 402599-21-7
• MDL Number: MFCD02031883
• PubChem SID: 160986128
• PubChem CID: 16490752

CALCULATED PROPERTIES

• Acid pKa: 10.54313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1034313
• LogD (pH = 7.4): 1.1383016
• Log P: 1.13878
• Molar Refractivity: 65.146 cm^3
• Polarizability: 23.494627 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