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

• ChemBase ID: 115159
• Molecular Formular: C11H8N4OS
• Molecular Mass: 244.27242
• Monoisotopic Mass: 244.0418819
• SMILES: c12c(c(n[nH]c2=O)c2ccccc2)sc(n1)N
• Canonical SMILES: Nc1sc2c(n1)c(=O)[nH]nc2c1ccccc1
• InChI: InChI=1S/C11H8N4OS/c12-11-13-8-9(17-11)7(14-15-10(8)16)6-4-2-1-3-5-6/h1-5H,(H2,12,13)(H,15,16)
• InChIKey: CKCOPPBCDQMNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743091
• PubChem SID: 162101290
• PubChem CID: 42281614

CALCULATED PROPERTIES

• Acid pKa: 10.43272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7691416
• LogD (pH = 7.4): 1.7687895
• Log P: 1.7691462
• Molar Refractivity: 64.9632 cm^3
• Polarizability: 23.558691 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.781

Product Information

• Purity: 95+%