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

• ChemBase ID: 115313
• Molecular Formular: C15H13FN4O2S
• Molecular Mass: 332.3527232
• Monoisotopic Mass: 332.0743249
• SMILES: c12c(sc(n1)N1CCOCC1)c(n[nH]c2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C15H13FN4O2S/c16-10-3-1-9(2-4-10)11-13-12(14(21)19-18-11)17-15(23-13)20-5-7-22-8-6-20/h1-4H,5-8H2,(H,19,21)
• InChIKey: ZREPZQVCFAQOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986461
• PubChem SID: 162100299
• PubChem CID: 33676885

CALCULATED PROPERTIES

• Acid pKa: 10.392002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6303124
• LogD (pH = 7.4): 2.6299257
• Log P: 2.6303174
• Molar Refractivity: 83.9823 cm^3
• Polarizability: 30.656967 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.087

Product Information

• Purity: 95+%