6-amino-5-bromopyridine-3-sulfonic acid

• ChemBase ID: 89031
• Molecular Formular: C5H5BrN2O3S
• Molecular Mass: 253.0738
• Monoisotopic Mass: 251.92042503
• SMILES: n1cc(cc(c1N)Br)S(=O)(=O)O
• Canonical SMILES: Nc1ncc(cc1Br)S(=O)(=O)O
• InChI: InChI=1S/C5H5BrN2O3S/c6-4-1-3(12(9,10)11)2-8-5(4)7/h1-2H,(H2,7,8)(H,9,10,11)
• InChIKey: AQPIHLQSXPSMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-bromopyridine-3-sulfonic acid
• IUPAC Traditional name: 6-amino-5-bromopyridine-3-sulfonic acid
• Synonyms: 2-Amino-3-bromo-5-sulphopyridine; 6-Amino-5-bromopyridine-3-sulphonic acid; 6-Amino-5-bromo-3-pyridinesulfonic Acid; Pyridin-2-amino-3-bromo-5-sulfonic Acid; 2-Amino-3-bromopyridine-5-sulfonic Acid

Database IDs

• CAS Number: 247582-62-3
• MDL Number: MFCD03085772
• PubChem SID: 162075917
• PubChem CID: 1580618

CALCULATED PROPERTIES

• Acid pKa: -4.6811624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.91138
• LogD (pH = 7.4): -1.9057083
• Log P: -2.1959093
• Molar Refractivity: 47.1603 cm^3
• Polarizability: 18.391703 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Sparingly soluble in DMSO and Water
• Apperance: Off-White to Tan Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Corrosive