5-bromo-N-ethylfuran-2-carboxamide

• ChemBase ID: 28254
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: c1(oc(cc1)Br)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C7H8BrNO2/c1-2-9-7(10)5-3-4-6(8)11-5/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: FQVDRPFZAGIJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-ethylfuran-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-ethylfuran-2-carboxamide
• Synonyms: 5-Bromo-N-ethyl-2-furamide

Database IDs

• CAS Number: 544702-49-0
• MDL Number: MFCD03384116
• PubChem SID: 160991561
• PubChem CID: 3295793

CALCULATED PROPERTIES

• Acid pKa: 13.691166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9337249
• LogD (pH = 7.4): 0.9337247
• Log P: 0.9337249
• Molar Refractivity: 44.5774 cm^3
• Polarizability: 16.819908 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false