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

• ChemBase ID: 115323
• Molecular Formular: C10H7N3OS2
• Molecular Mass: 249.31208
• Monoisotopic Mass: 249.00305386
• SMILES: c12c(nc(s2)C)c(=O)[nH]nc1c1sccc1
• Canonical SMILES: Cc1sc2c(n1)c(=O)[nH]nc2c1cccs1
• InChI: InChI=1S/C10H7N3OS2/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: PAEYUXIRLLZFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986467
• PubChem SID: 162100011
• PubChem CID: 33676920

CALCULATED PROPERTIES

• Acid pKa: 10.348149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9497628
• LogD (pH = 7.4): 1.949335
• Log P: 1.9497683
• Molar Refractivity: 62.1201 cm^3
• Polarizability: 22.9134 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.303

Product Information

• Purity: 95+%