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

• ChemBase ID: 115154
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: c12c(c(n[nH]c2=O)c2ccccc2)sc(n1)C
• Canonical SMILES: Cc1sc2c(n1)c(=O)[nH]nc2c1ccccc1
• InChI: InChI=1S/C12H9N3OS/c1-7-13-10-11(17-7)9(14-15-12(10)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
• InChIKey: HQXKZACFHBMHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743085
• PubChem SID: 162100068
• PubChem CID: 42281609

CALCULATED PROPERTIES

• Acid pKa: 10.380502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0368817
• LogD (pH = 7.4): 2.0364847
• Log P: 2.036887
• Molar Refractivity: 65.2302 cm^3
• Polarizability: 24.15961 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.123

Product Information

• Purity: 95+%