6-chloro-3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114367
• Molecular Formular: C13H11ClN4O2
• Molecular Mass: 290.70504
• Monoisotopic Mass: 290.05705329
• SMILES: n12c(nnc1ccc(n2)Cl)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C13H11ClN4O2/c1-19-8-3-4-9(10(7-8)20-2)13-16-15-12-6-5-11(14)17-18(12)13/h3-7H,1-2H3
• InChIKey: VEMGJMUKUMIMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-3-(2,4-dimethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD02934811
• PubChem SID: 162099398
• PubChem CID: 686659

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.226151
• LogD (pH = 7.4): 2.2261703
• Log P: 2.2261705
• Molar Refractivity: 97.8839 cm^3
• Polarizability: 28.79975 Å^3
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.915

Product Information

• Purity: 95+%