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

• ChemBase ID: 115303
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: c12c(c(nn(c1=O)C)c1ccccc1)sc(n2)N
• Canonical SMILES: Nc1sc2c(n1)c(=O)n(nc2c1ccccc1)C
• InChI: InChI=1S/C12H10N4OS/c1-16-11(17)9-10(18-12(13)14-9)8(15-16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,13,14)
• InChIKey: AMHWPSNQNRYHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986455
• PubChem SID: 162100212
• PubChem CID: 33676854

CALCULATED PROPERTIES

• Acid pKa: 15.880337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9928205
• LogD (pH = 7.4): 1.9928223
• Log P: 1.9928223
• Molar Refractivity: 69.8599 cm^3
• Polarizability: 25.38835 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.813

Product Information

• Purity: 95+%