3-aminofuran-2-carboxylic acid

• ChemBase ID: 289836
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: Nc1c(occ1)C(=O)O
• Canonical SMILES: OC(=O)c1occc1N
• InChI: InChI=1S/C5H5NO3/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H,7,8)
• InChIKey: KDFCUBIYBSEWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminofuran-2-carboxylic acid
• IUPAC Traditional name: 3-aminofuran-2-carboxylic acid
• Synonyms: 3-Aminofuran-2-carboxylic acid

Database IDs

• CAS Number: 1260849-97-5
• PubChem SID: 180675367
• PubChem CID: 18322382

CALCULATED PROPERTIES

• Acid pKa: 3.8920689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1011926
• LogD (pH = 7.4): -2.705522
• Log P: 0.5121494
• Molar Refractivity: 30.4055 cm^3
• Polarizability: 10.820016 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%