5-iodofuran-2-carboxamide

• ChemBase ID: 113542
• Molecular Formular: C5H4INO2
• Molecular Mass: 236.99523
• Monoisotopic Mass: 236.92867637
• SMILES: c1(oc(cc1)I)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(o1)I
• InChI: InChI=1S/C5H4INO2/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: AKKFGWSPAALKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93104-84-8
• MDL Number: MFCD03695971
• PubChem SID: 162098432
• PubChem CID: 1534815

CALCULATED PROPERTIES

• Acid pKa: 13.244256
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8072454
• LogD (pH = 7.4): 0.80724496
• Log P: 0.8072454
• Molar Refractivity: 39.1887 cm^3
• Polarizability: 15.68911 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.102

Product Information

• Purity: 95+%