4-oxo-2-(phenylamino)-4,5-dihydrofuran-3-carboxylic acid

• ChemBase ID: 250195
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: C1(=C(C(=O)O)C(=O)CO1)Nc1ccccc1
• Canonical SMILES: OC(=O)C1=C(OCC1=O)Nc1ccccc1
• InChI: InChI=1S/C11H9NO4/c13-8-6-16-10(9(8)11(14)15)12-7-4-2-1-3-5-7/h1-5,12H,6H2,(H,14,15)
• InChIKey: TWMQSQKWJTXETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2-(phenylamino)-4,5-dihydrofuran-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-2-(phenylamino)-5H-furan-3-carboxylic acid
• Synonyms: 2-anilino-4-oxo-4,5-dihydrofuran-3-carboxylic acid

Database IDs

• CAS Number: 58337-23-8
• MDL Number: MFCD00877764
• PubChem SID: 164306105
• PubChem CID: 6919196

CALCULATED PROPERTIES

• Acid pKa: 4.176709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.03672488
• LogD (pH = 7.4): -2.074828
• Log P: 1.3859433
• Molar Refractivity: 66.3556 cm^3
• Polarizability: 21.045488 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 150°C
• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%