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

• ChemBase ID: 115314
• Molecular Formular: C13H12N4O3S
• Molecular Mass: 304.32438
• Monoisotopic Mass: 304.06301126
• SMILES: c12c(nc(s2)N2CCOCC2)c(=O)[nH]nc1c1occc1
• Canonical SMILES: O=c1[nH]nc(c2c1nc(s2)N1CCOCC1)c1ccco1
• InChI: InChI=1S/C13H12N4O3S/c18-12-10-11(9(15-16-12)8-2-1-5-20-8)21-13(14-10)17-3-6-19-7-4-17/h1-2,5H,3-4,6-7H2,(H,16,18)
• InChIKey: YQZVXNWQLPJROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986462
• PubChem SID: 162099931
• PubChem CID: 33676890

CALCULATED PROPERTIES

• Acid pKa: 10.324039
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5478565
• LogD (pH = 7.4): 1.5474042
• Log P: 1.5478622
• Molar Refractivity: 76.1568 cm^3
• Polarizability: 27.885664 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.299

Product Information

• Purity: 95+%