1-{6-chloroimidazo[1,2-b]pyridazin-3-yl}ethan-1-one

• ChemBase ID: 293947
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: CC(=O)c1cnc2ccc(Cl)nn12
• Canonical SMILES: Clc1ccc2n(n1)c(cn2)C(=O)C
• InChI: InChI=1S/C8H6ClN3O/c1-5(13)6-4-10-8-3-2-7(9)11-12(6)8/h2-4H,1H3
• InChIKey: ODNBVEIAQAZNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloroimidazo[1,2-b]pyridazin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-chloroimidazo[1,2-b]pyridazin-3-yl}ethanone
• Synonyms: 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone

Database IDs

• CAS Number: 90734-71-7
• MDL Number: MFCD11044766
• PubChem SID: 180679478
• PubChem CID: 13248805

CALCULATED PROPERTIES

• Acid pKa: 15.804633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9547303
• LogD (pH = 7.4): 0.9548417
• Log P: 0.9548431
• Molar Refractivity: 59.92 cm^3
• Polarizability: 18.153395 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%