5-(acetamidomethyl)furan-2-carboxylic acid

• ChemBase ID: 268540
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(oc(cc1)CNC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C8H9NO4/c1-5(10)9-4-6-2-3-7(13-6)8(11)12/h2-3H,4H2,1H3,(H,9,10)(H,11,12)
• InChIKey: OECRLHRWMUECDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetamidomethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(acetamidomethyl)furan-2-carboxylic acid
• Synonyms: 5-(acetamidomethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD13187985
• PubChem SID: 164324450
• PubChem CID: 47003345

CALCULATED PROPERTIES

• Acid pKa: 3.1142504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8017323
• LogD (pH = 7.4): -3.903662
• Log P: -0.44430846
• Molar Refractivity: 43.4998 cm^3
• Polarizability: 16.41398 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.131

Product Information

• Purity: 95%