5-bromothiophene-3-carboxamide

• ChemBase ID: 266221
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: c1(cc(sc1)Br)C(=O)N
• Canonical SMILES: Brc1scc(c1)C(=O)N
• InChI: InChI=1S/C5H4BrNOS/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: ISXKVVQBTQEGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11644062
• PubChem SID: 164322131
• PubChem CID: 18938063

CALCULATED PROPERTIES

• Acid pKa: 13.990483
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5390767
• LogD (pH = 7.4): 1.5390768
• Log P: 1.5390767
• Molar Refractivity: 39.0249 cm^3
• Polarizability: 14.963981 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%