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

• ChemBase ID: 115161
• Molecular Formular: C11H7FN4OS
• Molecular Mass: 262.2628832
• Monoisotopic Mass: 262.03246008
• SMILES: c12c(c(n[nH]c2=O)c2ccc(cc2)F)sc(n1)N
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)N
• InChI: InChI=1S/C11H7FN4OS/c12-6-3-1-5(2-4-6)7-9-8(10(17)16-15-7)14-11(13)18-9/h1-4H,(H2,13,14)(H,16,17)
• InChIKey: SMVQOUIFQQASHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743093
• PubChem SID: 162101332
• PubChem CID: 42281616

CALCULATED PROPERTIES

• Acid pKa: 10.433327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9118434
• LogD (pH = 7.4): 1.911492
• Log P: 1.9118482
• Molar Refractivity: 65.1796 cm^3
• Polarizability: 23.332031 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.934

Product Information

• Purity: 95+%