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

• ChemBase ID: 22475
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: c12ccc(nn1c(c(n2)C)C(=O)C)Cl
• Canonical SMILES: Clc1ccc2n(n1)c(C(=O)C)c(n2)C
• InChI: InChI=1S/C9H8ClN3O/c1-5-9(6(2)14)13-8(11-5)4-3-7(10)12-13/h3-4H,1-2H3
• InChIKey: JSPIKMFTKVEZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl}ethanone
• Synonyms: 3-Acetyl-6-chloro-2-methylimidazo[1,2-b]pyridazine

Database IDs

• MDL Number: MFCD09264542
• PubChem SID: 160985782
• PubChem CID: 13248806

CALCULATED PROPERTIES

• Acid pKa: 16.244902
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0774478
• LogD (pH = 7.4): 1.0861018
• Log P: 1.0862132
• Molar Refractivity: 64.5115 cm^3
• Polarizability: 19.906683 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 131 oC de; 127-131(dec.)°C

Safety Information

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