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

• ChemBase ID: 115304
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: c12c(c(n[nH]c2=O)c2ccccc2)sc(n1)NC
• Canonical SMILES: CNc1sc2c(n1)c(=O)[nH]nc2c1ccccc1
• InChI: InChI=1S/C12H10N4OS/c1-13-12-14-9-10(18-12)8(15-16-11(9)17)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)(H,16,17)
• InChIKey: PZZJITPZDLYXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986456
• PubChem SID: 162100056
• PubChem CID: 33676856

CALCULATED PROPERTIES

• Acid pKa: 10.417563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0708456
• LogD (pH = 7.4): 2.070481
• Log P: 2.0708504
• Molar Refractivity: 70.4566 cm^3
• Polarizability: 25.388445 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.1

Product Information

• Purity: 95+%