5-bromopyridine-3-sulfonamide

• ChemBase ID: 92802
• Molecular Formular: C5H5BrN2O2S
• Molecular Mass: 237.0744
• Monoisotopic Mass: 235.92551041
• SMILES: n1cc(cc(c1)Br)S(=O)(=O)N
• Canonical SMILES: Brc1cncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C5H5BrN2O2S/c6-4-1-5(3-8-2-4)11(7,9)10/h1-3H,(H2,7,9,10)
• InChIKey: ZJAYGKNATMSZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-sulfonamide
• IUPAC Traditional name: 5-bromopyridine-3-sulfonamide
• Synonyms: 5-bromopyridine-3-sulfonamide; 5-Bromopyridine-3-sulphonamide 98%

Database IDs

• CAS Number: 62009-33-0
• MDL Number: MFCD08235088
• PubChem SID: 162079500
• PubChem CID: 12684258

CALCULATED PROPERTIES

• Acid pKa: 8.859729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13018842
• LogD (pH = 7.4): 0.11725924
• Log P: 0.13035679
• Molar Refractivity: 43.6818 cm^3
• Polarizability: 17.808268 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C; 199 - 201°C
• Hydrophobicity(logP): 0.663

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%