2,5-dibromopyridin-1-ium-1-olate

• ChemBase ID: 811322
• Molecular Formular: C5H3Br2NO
• Molecular Mass: 252.89142
• Monoisotopic Mass: 250.85813772
• SMILES: [n+]1(c(ccc(c1)Br)Br)[O-]
• Canonical SMILES: Brc1ccc([n+](c1)[O-])Br
• InChI: InChI=1S/C5H3Br2NO/c6-4-1-2-5(7)8(9)3-4/h1-3H
• InChIKey: PULUIMDLAQFXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromopyridin-1-ium-1-olate
• IUPAC Traditional name: 2,5-dibromopyridin-1-ium-1-olate
• Synonyms: 2,5-DIBROMOPYRIDINE 1-OXIDE

CALCULATED PROPERTIES

• Acid pKa: 19.790699
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2508636
• LogD (pH = 7.4): 1.2508641
• Log P: 1.2508641
• Molar Refractivity: 42.241 cm^3
• Polarizability: 16.102499 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%