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

• ChemBase ID: 115160
• Molecular Formular: C11H7ClN4OS
• Molecular Mass: 278.71748
• Monoisotopic Mass: 278.00290954
• SMILES: c12c(c(n[nH]c2=O)c2ccc(cc2)Cl)sc(n1)N
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)N
• InChI: InChI=1S/C11H7ClN4OS/c12-6-3-1-5(2-4-6)7-9-8(10(17)16-15-7)14-11(13)18-9/h1-4H,(H2,13,14)(H,16,17)
• InChIKey: GRMWWADUVONGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743092
• PubChem SID: 162099872
• PubChem CID: 42281615

CALCULATED PROPERTIES

• Acid pKa: 10.432737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.373186
• LogD (pH = 7.4): 2.3728342
• Log P: 2.3731909
• Molar Refractivity: 69.768 cm^3
• Polarizability: 25.49593 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.373

Product Information

• Purity: 95+%