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

• ChemBase ID: 115315
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c12c(sc(n1)N1CCOCC1)c(n[nH]c2=O)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(c2c1nc(s2)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C15H14N4O2S/c20-14-12-13(11(17-18-14)10-4-2-1-3-5-10)22-15(16-12)19-6-8-21-9-7-19/h1-5H,6-9H2,(H,18,20)
• InChIKey: MQYXXOOWTVYGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986463
• PubChem SID: 162099965
• PubChem CID: 33676894

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4876106
• LogD (pH = 7.4): 2.4872234
• Log P: 2.4876156
• Molar Refractivity: 83.7659 cm^3
• Polarizability: 30.896765 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.3914

PROPERTIES

Physical Property

• Partition Coefficient: 1.934

Product Information

• Purity: 95+%