ethyl 4-oxo-2-(phenylamino)-4,5-dihydrofuran-3-carboxylate

• ChemBase ID: 41931
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: C1(=C(C(=O)OCC)C(=O)CO1)Nc1ccccc1
• Canonical SMILES: CCOC(=O)C1=C(OCC1=O)Nc1ccccc1
• InChI: InChI=1S/C13H13NO4/c1-2-17-13(16)11-10(15)8-18-12(11)14-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
• InChIKey: ODJBFSHHCNDWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-2-(phenylamino)-4,5-dihydrofuran-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-2-(phenylamino)-5H-furan-3-carboxylate
• Synonyms: Ethyl 2-anilino-4-oxo-4,5-dihydro-3-furancarboxylate; ethyl 4-oxo-2-(phenylamino)-4,5-dihydrofuran-3-carboxylate

Database IDs

• CAS Number: 58337-16-9
• MDL Number: MFCD00128484
• PubChem SID: 162046694
• PubChem CID: 698491

CALCULATED PROPERTIES

• Acid pKa: 5.67816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9013498
• LogD (pH = 7.4): 0.4221696
• Log P: 2.1219788
• Molar Refractivity: 75.8733 cm^3
• Polarizability: 24.948029 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118 - 120°C; 118-120°C
• Hydrophobicity(logP): 2.605

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%