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

• ChemBase ID: 115370
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: c12c(c(n[nH]c2=O)c2cc(c(cc2)OC)OC)sc(n1)C
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]c(=O)c2c1sc(n2)C
• InChI: InChI=1S/C14H13N3O3S/c1-7-15-12-13(21-7)11(16-17-14(12)18)8-4-5-9(19-2)10(6-8)20-3/h4-6H,1-3H3,(H,17,18)
• InChIKey: ACSDBHUSTXBGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986490
• PubChem SID: 162101300
• PubChem CID: 33677050

CALCULATED PROPERTIES

• Acid pKa: 10.380235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7215393
• LogD (pH = 7.4): 1.7211419
• Log P: 1.7215444
• Molar Refractivity: 78.1566 cm^3
• Polarizability: 29.254076 Å^3
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.82174

Product Information

• Purity: 95+%