5-bromo-N-hydroxythiophene-2-carboxamide

• ChemBase ID: 249586
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: c1(sc(cc1)Br)C(=O)NO
• Canonical SMILES: ONC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C5H4BrNO2S/c6-4-2-1-3(10-4)5(8)7-9/h1-2,9H,(H,7,8)
• InChIKey: DUAVGTBNUROKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-hydroxythiophene-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-hydroxythiophene-2-carboxamide
• Synonyms: 5-bromo-N-hydroxythiophene-2-carboxamide

Database IDs

• MDL Number: MFCD06655927
• PubChem SID: 164305496
• PubChem CID: 4962509

CALCULATED PROPERTIES

• Acid pKa: 8.996075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6681979
• LogD (pH = 7.4): 1.6576277
• Log P: 1.6683344
• Molar Refractivity: 40.5736 cm^3
• Polarizability: 15.709028 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 160°C
• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%