2,7-dimethyl-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one

• ChemBase ID: 115296
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c12c(sc(n1)C)c(n[nH]c2=O)C
• Canonical SMILES: Cc1nc2c(s1)c(C)n[nH]c2=O
• InChI: InChI=1S/C7H7N3OS/c1-3-6-5(7(11)10-9-3)8-4(2)12-6/h1-2H3,(H,10,11)
• InChIKey: GTXGWRSFORCVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00096863
• PubChem SID: 162100339
• PubChem CID: 3444461

CALCULATED PROPERTIES

• Acid pKa: 10.418979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13517672
• LogD (pH = 7.4): 0.13481323
• Log P: 0.13518135
• Molar Refractivity: 45.0575 cm^3
• Polarizability: 16.505014 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.461

Product Information

• Purity: 95+%