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

• ChemBase ID: 115158
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: c12c(c(n[nH]c2=O)c2ccc(cc2)OC)sc(n1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)C
• InChI: InChI=1S/C13H11N3O2S/c1-7-14-11-12(19-7)10(15-16-13(11)17)8-3-5-9(18-2)6-4-8/h3-6H,1-2H3,(H,16,17)
• InChIKey: FEFQMQTWRHXCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743089
• PubChem SID: 162099871
• PubChem CID: 42281613

CALCULATED PROPERTIES

• Acid pKa: 10.381615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8792106
• LogD (pH = 7.4): 1.8788145
• Log P: 1.8792156
• Molar Refractivity: 71.6934 cm^3
• Polarizability: 26.703587 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.079

Product Information

• Purity: 95+%