3,5-dibromopyridin-1-ium-1-olate

• ChemBase ID: 796500
• Molecular Formular: C5H3Br2NO
• Molecular Mass: 252.89142
• Monoisotopic Mass: 250.85813772
• SMILES: [n+]1(cc(cc(c1)Br)Br)[O-]
• Canonical SMILES: [O-][n+]1cc(Br)cc(c1)Br
• InChI: InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H
• InChIKey: QBUQQUOGXPOBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromopyridin-1-ium-1-olate
• IUPAC Traditional name: 3,5-dibromopyridin-1-ium-1-olate
• Synonyms: 3,5-DibroMopyridine N-oxide

Database IDs

• CAS Number: 2402-99-5

CALCULATED PROPERTIES

• Acid pKa: 19.61685
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0329199
• LogD (pH = 7.4): 1.0329217
• Log P: 1.0329217
• Molar Refractivity: 42.459 cm^3
• Polarizability: 16.05474 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%