2-(2H-1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-b]pyridazine

• ChemBase ID: 73666
• Molecular Formular: C13H8ClN3O2
• Molecular Mass: 273.67452
• Monoisotopic Mass: 273.03050419
• SMILES: n1c(Cl)ccc2nc(cn12)c1ccc2c(c1)OCO2
• Canonical SMILES: Clc1ccc2n(n1)cc(n2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H8ClN3O2/c14-12-3-4-13-15-9(6-17(13)16-12)8-1-2-10-11(5-8)19-7-18-10/h1-6H,7H2
• InChIKey: ZNPCQZYSKNBMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-b]pyridazine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-b]pyridazine
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-6-chloroimidazo[1,2-b]pyridazine

Database IDs

• CAS Number: 141409-08-7
• MDL Number: MFCD09832521
• PubChem SID: 162038585
• PubChem CID: 15749997

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0832076
• LogD (pH = 7.4): 3.1328304
• Log P: 3.1335037
• Molar Refractivity: 80.1708 cm^3
• Polarizability: 27.751333 Å^3
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant