2-amino-5-bromopyridine-3-sulfonamide

• ChemBase ID: 273607
• Molecular Formular: C5H6BrN3O2S
• Molecular Mass: 252.08904
• Monoisotopic Mass: 250.93640945
• SMILES: S(=O)(=O)(c1c(ncc(c1)Br)N)N
• Canonical SMILES: Brc1cnc(c(c1)S(=O)(=O)N)N
• InChI: InChI=1S/C5H6BrN3O2S/c6-3-1-4(12(8,10)11)5(7)9-2-3/h1-2H,(H2,7,9)(H2,8,10,11)
• InChIKey: IJYXGZXSYHBIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromopyridine-3-sulfonamide
• IUPAC Traditional name: 2-amino-5-bromopyridine-3-sulfonamide
• Synonyms: 2-amino-5-bromopyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD16688622
• PubChem SID: 164329517
• PubChem CID: 52335176

CALCULATED PROPERTIES

• Acid pKa: 9.1979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.104214385
• LogD (pH = 7.4): -0.11018594
• Log P: -0.10411164
• Molar Refractivity: 48.6957 cm^3
• Polarizability: 18.989853 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.687

Product Information

• Purity: 95%