5-iodofuran-2-carboxylic acid

• ChemBase ID: 113331
• Molecular Formular: C5H3IO3
• Molecular Mass: 237.97999
• Monoisotopic Mass: 237.91269196
• SMILES: c1(oc(cc1)I)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)I
• InChI: InChI=1S/C5H3IO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: UKRYIKCRRFOEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodofuran-2-carboxylic acid
• IUPAC Traditional name: 5-iodofuran-2-carboxylic acid
• Synonyms: 5-Iodo-furan-2-carboxylic acid

Database IDs

• CAS Number: 18614-11-4
• MDL Number: MFCD02180668
• PubChem SID: 162097928
• PubChem CID: 712449

CALCULATED PROPERTIES

• Acid pKa: 3.1006157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77235955
• LogD (pH = 7.4): -1.9116843
• Log P: 1.6016756
• Molar Refractivity: 37.3665 cm^3
• Polarizability: 15.270915 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.836

Product Information

• Purity: 95+%