5-iodofuran-3-carboxylic acid

• ChemBase ID: 281693
• Molecular Formular: C5H3IO3
• Molecular Mass: 237.97999
• Monoisotopic Mass: 237.91269196
• SMILES: c1(cc(oc1)I)C(=O)O
• Canonical SMILES: Ic1occ(c1)C(=O)O
• InChI: InChI=1S/C5H3IO3/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: OGBSWQDBYWBAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodofuran-3-carboxylic acid
• IUPAC Traditional name: 5-iodofuran-3-carboxylic acid
• Synonyms: 5-iodofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD14705904
• PubChem SID: 180667224
• PubChem CID: 47003449

CALCULATED PROPERTIES

• Acid pKa: 4.2917233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4934814
• LogD (pH = 7.4): -1.2590115
• Log P: 1.7260481
• Molar Refractivity: 37.489 cm^3
• Polarizability: 15.268253 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%