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

• ChemBase ID: 115361
• Molecular Formular: C10H7N3O2S
• Molecular Mass: 233.24648
• Monoisotopic Mass: 233.02589748
• SMILES: c12c(nc(s2)C)c(=O)[nH]nc1c1occc1
• Canonical SMILES: Cc1sc2c(n1)c(=O)[nH]nc2c1ccco1
• InChI: InChI=1S/C10H7N3O2S/c1-5-11-8-9(16-5)7(12-13-10(8)14)6-3-2-4-15-6/h2-4H,1H3,(H,13,14)
• InChIKey: QDKGIMAUOAOZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986487
• PubChem SID: 162101396
• PubChem CID: 33677024

CALCULATED PROPERTIES

• Acid pKa: 10.312751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0971276
• LogD (pH = 7.4): 1.0966635
• Log P: 1.0971335
• Molar Refractivity: 57.6211 cm^3
• Polarizability: 21.140589 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.488

Product Information

• Purity: 95+%