N-(4-hydroxyphenyl)furan-2-carboxamide

• ChemBase ID: 232379
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: C(=O)(c1occc1)Nc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1ccco1
• InChI: InChI=1S/C11H9NO3/c13-9-5-3-8(4-6-9)12-11(14)10-2-1-7-15-10/h1-7,13H,(H,12,14)
• InChIKey: DGVKXCATWIGAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)furan-2-carboxamide
• Synonyms: Furan-2-carboxylic acid (4-hydroxy-phenyl)-amide

Database IDs

• CAS Number: 4104-33-0
• MDL Number: MFCD00033635
• PubChem SID: 164288289
• PubChem CID: 747955

CALCULATED PROPERTIES

• Acid pKa: 9.372023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8217542
• LogD (pH = 7.4): 1.8172485
• Log P: 1.8218119
• Molar Refractivity: 55.9633 cm^3
• Polarizability: 20.434355 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.159

Product Information

• Purity: 95%