7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine-4-thiol

• ChemBase ID: 115297
• Molecular Formular: C13H11N3OS2
• Molecular Mass: 289.37594
• Monoisotopic Mass: 289.03435399
• SMILES: c12c(c(nnc2S)c2cc(OC)ccc2)sc(n1)C
• Canonical SMILES: COc1cccc(c1)c1nnc(c2c1sc(n2)C)S
• InChI: InChI=1S/C13H11N3OS2/c1-7-14-11-12(19-7)10(15-16-13(11)18)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H,16,18)
• InChIKey: YDKZRDPYCUTOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986451
• PubChem SID: 162099929
• PubChem CID: 33676834

CALCULATED PROPERTIES

• Acid pKa: 7.5317535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5982947
• LogD (pH = 7.4): 2.3738863
• Log P: 2.6021633
• Molar Refractivity: 78.8265 cm^3
• Polarizability: 32.16628 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.801

Product Information

• Purity: 95+%