5-bromofuran-2-carboxamide

• ChemBase ID: 38201
• Molecular Formular: C5H4BrNO2
• Molecular Mass: 189.99476
• Monoisotopic Mass: 188.94254037
• SMILES: c1(ccc(o1)C(=O)N)Br
• Canonical SMILES: NC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C5H4BrNO2/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: VFDAOWISEQYGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromofuran-2-carboxamide
• IUPAC Traditional name: 5-bromofuran-2-carboxamide
• Synonyms: 5-Bromo-2-furamide

Database IDs

• CAS Number: 6134-61-8
• MDL Number: MFCD00020926
• PubChem SID: 161001508
• PubChem CID: 233581

CALCULATED PROPERTIES

• Acid pKa: 13.222723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.35324088
• LogD (pH = 7.4): 0.35324144
• Log P: 0.35324088
• Molar Refractivity: 34.9321 cm^3
• Polarizability: 13.264435 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false