ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate

• ChemBase ID: 22118
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1c(nn2c(c1)nc(c2)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cn2c(n1)ccc(n2)Cl
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-5-13-8(11-6)4-3-7(10)12-13/h3-5H,2H2,1H3
• InChIKey: AZEPEWATPYRPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate
• Synonyms: 6-Chloroimidazo[1,2-b]pyridazine-2-carboxylic Acid Ethyl Ester; Ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate

Database IDs

• CAS Number: 64067-99-8
• MDL Number: MFCD03086230
• PubChem SID: 160985425
• PubChem CID: 2779714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0233188
• LogD (pH = 7.4): 2.0233295
• Log P: 2.0233297
• Molar Refractivity: 66.0416 cm^3
• Polarizability: 20.720808 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid
• Melting Point: 155-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - E901920

Anti-inflammatory agent.

REFERENCES

• Luraschi, E., et al.: Farmaco, 52, 213 (1997)