5-(methoxycarbonyl)furan-2-carboxylic acid

• ChemBase ID: 240798
• Molecular Formular: C7H6O5
• Molecular Mass: 170.11954
• Monoisotopic Mass: 170.02152329
• SMILES: o1c(ccc1C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C7H6O5/c1-11-7(10)5-3-2-4(12-5)6(8)9/h2-3H,1H3,(H,8,9)
• InChIKey: AETGYSUEDWYSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19441220
• PubChem SID: 164296708
• PubChem CID: 11435181

CALCULATED PROPERTIES

• Acid pKa: 3.0592284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7937518
• LogD (pH = 7.4): -2.8525712
• Log P: 0.61455345
• Molar Refractivity: 37.6079 cm^3
• Polarizability: 14.197883 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%