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

• ChemBase ID: 115156
• Molecular Formular: C12H8ClN3OS
• Molecular Mass: 277.72942
• Monoisotopic Mass: 277.00766057
• SMILES: c12c(c(n[nH]c2=O)c2ccc(cc2)Cl)sc(n1)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)C
• InChI: InChI=1S/C12H8ClN3OS/c1-6-14-10-11(18-6)9(15-16-12(10)17)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,16,17)
• InChIKey: RCEGWYLEIRKZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743086
• PubChem SID: 162099980
• PubChem CID: 42281610

CALCULATED PROPERTIES

• Acid pKa: 10.380519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6409266
• LogD (pH = 7.4): 2.6405294
• Log P: 2.6409316
• Molar Refractivity: 70.035 cm^3
• Polarizability: 26.084448 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.715

Product Information

• Purity: 95+%