2-(carboxymethyl)furan-3-carboxylic acid

• ChemBase ID: 245167
• Molecular Formular: C7H6O5
• Molecular Mass: 170.11954
• Monoisotopic Mass: 170.02152329
• SMILES: c1(c(CC(=O)O)occ1)C(=O)O
• Canonical SMILES: OC(=O)Cc1occc1C(=O)O
• InChI: InChI=1S/C7H6O5/c8-6(9)3-5-4(7(10)11)1-2-12-5/h1-2H,3H2,(H,8,9)(H,10,11)
• InChIKey: IQGUUYXXMXSWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-(carboxymethyl)furan-3-carboxylic acid
• Synonyms: 2-(carboxymethyl)furan-3-carboxylic acid

Database IDs

• MDL Number: MFCD00034735
• PubChem SID: 164301077
• PubChem CID: 4337439

CALCULATED PROPERTIES

• Acid pKa: 3.2913532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0486403
• LogD (pH = 7.4): -6.056099
• Log P: 0.32882366
• Molar Refractivity: 37.0127 cm^3
• Polarizability: 13.98498 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.033

Product Information

• Purity: 95%