4-bromopyridazine hydrobromide

• ChemBase ID: 163050
• Molecular Formular: C4H4Br2N2
• Molecular Mass: 239.89596
• Monoisotopic Mass: 237.87412214
• SMILES: c1nnccc1Br.Br
• Canonical SMILES: Brc1ccnnc1.Br
• InChI: InChI=1S/C4H3BrN2.BrH/c5-4-1-2-6-7-3-4;/h1-3H;1H
• InChIKey: KSJDIQGRNABAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridazine hydrobromide
• IUPAC Traditional name: 4-bromopyridazine hydrobromide
• Synonyms: 4-Bromopyridazine Hydrobromide

Database IDs

• CAS Number: 1220039-64-4
• PubChem SID: 162257185
• PubChem CID: 53407906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5444697
• LogD (pH = 7.4): 0.54455495
• Log P: 0.5445561
• Molar Refractivity: 31.3872 cm^3
• Polarizability: 11.51547 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686785

A mono-substituted pyridazine derivative used in the preparation of γ-secretase modulators.

REFERENCES

• Luebbers, T. et al.: Bioorg. Med. Chem. Lett., 21, 6554 (2011)