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

• ChemBase ID: 115164
• Molecular Formular: C9H6N4OS2
• Molecular Mass: 250.30014
• Monoisotopic Mass: 249.99830283
• SMILES: c12c(nc(s2)N)c(=O)[nH]nc1c1sccc1
• Canonical SMILES: Nc1sc2c(n1)c(=O)[nH]nc2c1cccs1
• InChI: InChI=1S/C9H6N4OS2/c10-9-11-6-7(16-9)5(12-13-8(6)14)4-2-1-3-15-4/h1-3H,(H2,10,11)(H,13,14)
• InChIKey: IFQVPJIWJWUOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743096
• PubChem SID: 162100687
• PubChem CID: 42281619

CALCULATED PROPERTIES

• Acid pKa: 10.4003525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6820226
• LogD (pH = 7.4): 1.6816434
• Log P: 1.6820276
• Molar Refractivity: 61.8531 cm^3
• Polarizability: 22.332798 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.961

Product Information

• Purity: 95+%