4-carbamoylfuran-2-carboxylic acid

• ChemBase ID: 276579
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: c1(cc(oc1)C(=O)O)C(=O)N
• Canonical SMILES: NC(=O)c1coc(c1)C(=O)O
• InChI: InChI=1S/C6H5NO4/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H2,7,8)(H,9,10)
• InChIKey: FIMHKZYGMODJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoylfuran-2-carboxylic acid
• IUPAC Traditional name: 4-carbamoylfuran-2-carboxylic acid
• Synonyms: 4-carbamoylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD19382228
• PubChem SID: 164332489
• PubChem CID: 54594244

CALCULATED PROPERTIES

• Acid pKa: 3.0960035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8326213
• LogD (pH = 7.4): -3.9203072
• Log P: -0.45828435
• Molar Refractivity: 34.7835 cm^3
• Polarizability: 12.621408 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.122

Product Information

• Purity: 95%