7-(2,4-dimethylphenyl)-2-methyl-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one

• ChemBase ID: 115332
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c12c(nc(s2)C)c(=O)[nH]nc1c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1n[nH]c(=O)c2c1sc(n2)C
• InChI: InChI=1S/C14H13N3OS/c1-7-4-5-10(8(2)6-7)11-13-12(14(18)17-16-11)15-9(3)19-13/h4-6H,1-3H3,(H,17,18)
• InChIKey: BYWUNWYSAGGSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,4-dimethylphenyl)-2-methyl-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one
• IUPAC Traditional name: 7-(2,4-dimethylphenyl)-2-methyl-5H-[1,3]thiazolo[4,5-d]pyridazin-4-one
• Synonyms: 7-(2,4-dimethylphenyl)-2-methyl[1,3]thiazolo[4,5-d]pyridazin-4(5H)-one

Database IDs

• MDL Number: MFCD11986469
• PubChem SID: 162099933
• PubChem CID: 33676930

CALCULATED PROPERTIES

• Acid pKa: 10.380599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0637245
• LogD (pH = 7.4): 3.0633276
• Log P: 3.0637298
• Molar Refractivity: 75.3126 cm^3
• Polarizability: 27.677984 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.754

Product Information

• Purity: 95+%