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

• ChemBase ID: 115312
• Molecular Formular: C13H12N4O2S2
• Molecular Mass: 320.38998
• Monoisotopic Mass: 320.04016764
• SMILES: c12c(nc(s2)N2CCOCC2)c(=O)[nH]nc1c1sccc1
• Canonical SMILES: O=c1[nH]nc(c2c1nc(s2)N1CCOCC1)c1cccs1
• InChI: InChI=1S/C13H12N4O2S2/c18-12-10-11(9(15-16-12)8-2-1-7-20-8)21-13(14-10)17-3-5-19-6-4-17/h1-2,7H,3-6H2,(H,16,18)
• InChIKey: GBUDXKKPNFICCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986460
• PubChem SID: 162099930
• PubChem CID: 33676880

CALCULATED PROPERTIES

• Acid pKa: 10.35926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4004917
• LogD (pH = 7.4): 2.4000745
• Log P: 2.400497
• Molar Refractivity: 80.6558 cm^3
• Polarizability: 29.658438 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.114

Product Information

• Purity: 95+%