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

• ChemBase ID: 115301
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c12c(c(n[nH]c2=O)c2ccc(cc2)CC)sc(n1)C
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)C
• InChI: InChI=1S/C14H13N3OS/c1-3-9-4-6-10(7-5-9)11-13-12(14(18)17-16-11)15-8(2)19-13/h4-7H,3H2,1-2H3,(H,17,18)
• InChIKey: HLRGRTAIBAOLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986454
• PubChem SID: 162100775
• PubChem CID: 33676851

CALCULATED PROPERTIES

• Acid pKa: 10.381118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9948719
• LogD (pH = 7.4): 2.9944754
• Log P: 2.9948769
• Molar Refractivity: 74.8724 cm^3
• Polarizability: 27.751745 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.896

Product Information

• Purity: 95+%