5-(2-acetamidophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 264217
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c1(oc(cc1)COc1c(NC(=O)C)cccc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C14H13NO5/c1-9(16)15-11-4-2-3-5-12(11)19-8-10-6-7-13(20-10)14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: RFBGHONWHBFNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728014
• PubChem SID: 164320127
• PubChem CID: 16781315

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9435724
• LogD (pH = 7.4): -2.0440457
• Log P: 1.4155887
• Molar Refractivity: 71.5214 cm^3
• Polarizability: 26.599436 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%