5-bromofuran-3-carboxamide

• ChemBase ID: 238278
• Molecular Formular: C5H4BrNO2
• Molecular Mass: 189.99476
• Monoisotopic Mass: 188.94254037
• SMILES: c1(cc(oc1)Br)C(=O)N
• Canonical SMILES: Brc1occ(c1)C(=O)N
• InChI: InChI=1S/C5H4BrNO2/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: FNECAFSHVILFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromofuran-3-carboxamide
• IUPAC Traditional name: 5-bromofuran-3-carboxamide
• Synonyms: 5-bromofuran-3-carboxamide

Database IDs

• MDL Number: MFCD20542895
• PubChem SID: 164294188
• PubChem CID: 10821494

CALCULATED PROPERTIES

• Acid pKa: 13.21986
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.43323976
• LogD (pH = 7.4): 0.43324032
• Log P: 0.43323976
• Molar Refractivity: 35.0546 cm^3
• Polarizability: 13.261382 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%