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

• ChemBase ID: 115155
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c12c(c(n[nH]c2=O)c2ccc(cc2)C)sc(n1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)C
• InChI: InChI=1S/C13H11N3OS/c1-7-3-5-9(6-4-7)10-12-11(13(17)16-15-10)14-8(2)18-12/h3-6H,1-2H3,(H,16,17)
• InChIKey: BCLCNEKEUITZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986391
• PubChem SID: 162099979
• PubChem CID: 33676583

CALCULATED PROPERTIES

• Acid pKa: 10.38117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5503032
• LogD (pH = 7.4): 2.5499067
• Log P: 2.5503082
• Molar Refractivity: 70.2714 cm^3
• Polarizability: 25.918009 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.421

Product Information

• Purity: 95+%