6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 124931
• Molecular Formular: C8H4BrFN2O2
• Molecular Mass: 259.0319632
• Monoisotopic Mass: 257.9440176
• SMILES: c1(c(n2c(n1)ccc(c2)Br)F)C(=O)O
• Canonical SMILES: Brc1ccc2n(c1)c(F)c(n2)C(=O)O
• InChI: InChI=1S/C8H4BrFN2O2/c9-4-1-2-5-11-6(8(13)14)7(10)12(5)3-4/h1-3H,(H,13,14)
• InChIKey: MGXIGYUASCWVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• PubChem SID: 162219284
• PubChem CID: 52897361

CALCULATED PROPERTIES

• Acid pKa: 4.0583563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06335438
• LogD (pH = 7.4): -1.5721507
• Log P: 1.4371994
• Molar Refractivity: 50.6143 cm^3
• Polarizability: 18.551432 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true