6-bromo-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine hydrobromide

• ChemBase ID: 121951
• Molecular Formular: C7H4Br2F3N3
• Molecular Mass: 346.9299696
• Monoisotopic Mass: 344.8724058
• SMILES: n1c([nH]c2c1ncc(c2)Br)C(F)(F)F.Br
• Canonical SMILES: Brc1cnc2c(c1)[nH]c(n2)C(F)(F)F.Br
• InChI: InChI=1S/C7H3BrF3N3.BrH/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11;/h1-2H,(H,12,13,14);1H
• InChIKey: PMLVUYRBNJWGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine hydrobromide
• IUPAC Traditional name: 6-bromo-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine hydrobromide
• Synonyms: 6-bromo-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine hydrobromide

Database IDs

• PubChem SID: 162216304
• PubChem CID: 44661146

CALCULATED PROPERTIES

• Acid pKa: 7.4959507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3871522
• LogD (pH = 7.4): 2.1759818
• Log P: 2.3909822
• Molar Refractivity: 47.4581 cm^3
• Polarizability: 17.546692 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr