4-amino-2-(furan-2-amido)benzoic acid

• ChemBase ID: 11348
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(c(NC(=O)c2occc2)cc(cc1)N)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C12H10N2O4/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,13H2,(H,14,15)(H,16,17)
• InChIKey: UPOPAKLYGGNQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(furan-2-amido)benzoic acid
• IUPAC Traditional name: 4-amino-2-(furan-2-amido)benzoic acid
• Synonyms: 4-Amino-2-[(furan-2-carbonyl)-amino]-benzoic acid

Database IDs

• CAS Number: 462068-49-1
• MDL Number: MFCD02735647
• PubChem SID: 160974655
• PubChem CID: 800418

CALCULATED PROPERTIES

• Acid pKa: 4.2617507
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.31642264
• LogD (pH = 7.4): -1.405715
• Log P: 1.6040342
• Molar Refractivity: 65.939 cm^3
• Polarizability: 23.366077 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false