ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-3-carboxylate

• ChemBase ID: 22542
• Molecular Formular: C15H12ClN3O2
• Molecular Mass: 301.72768
• Monoisotopic Mass: 301.06180432
• SMILES: n12c(c(nc1ccc(n2)Cl)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(nc2n1nc(Cl)cc2)c1ccccc1
• InChI: InChI=1S/C15H12ClN3O2/c1-2-21-15(20)14-13(10-6-4-3-5-7-10)17-12-9-8-11(16)18-19(12)14/h3-9H,2H2,1H3
• InChIKey: SZFUCWJLBGKEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-3-carboxylate
• Synonyms: Ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD03407867
• PubChem SID: 160985849
• PubChem CID: 14743339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7902012
• LogD (pH = 7.4): 3.7905517
• Log P: 3.7905562
• Molar Refractivity: 91.0553 cm^3
• Polarizability: 31.560528 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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