N-[2-(hydroxymethyl)phenyl]furan-2-carboxamide

• ChemBase ID: 283133
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C(=O)(Nc1c(CO)cccc1)c1occc1
• Canonical SMILES: OCc1ccccc1NC(=O)c1ccco1
• InChI: InChI=1S/C12H11NO3/c14-8-9-4-1-2-5-10(9)13-12(15)11-6-3-7-16-11/h1-7,14H,8H2,(H,13,15)
• InChIKey: FIVWJYQOIBNCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxymethyl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(hydroxymethyl)phenyl]furan-2-carboxamide
• Synonyms: N-[2-(hydroxymethyl)phenyl]furan-2-carboxamide

Database IDs

• MDL Number: MFCD03551300
• PubChem SID: 180668664
• PubChem CID: 820281

CALCULATED PROPERTIES

• Acid pKa: 10.13672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3580179
• LogD (pH = 7.4): 1.3572717
• Log P: 1.3580275
• Molar Refractivity: 60.7983 cm^3
• Polarizability: 22.278658 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.138

Product Information

• Purity: 95%