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

• ChemBase ID: 115163
• Molecular Formular: C12H10N4O2S
• Molecular Mass: 274.2984
• Monoisotopic Mass: 274.05244658
• SMILES: c12c(c(n[nH]c2=O)c2cc(OC)ccc2)sc(n1)N
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(=O)c2c1sc(n2)N
• InChI: InChI=1S/C12H10N4O2S/c1-18-7-4-2-3-6(5-7)8-10-9(11(17)16-15-8)14-12(13)19-10/h2-5H,1H3,(H2,13,14)(H,16,17)
• InChIKey: WLBVNPSVLOIVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743095
• PubChem SID: 162099959
• PubChem CID: 42281618

CALCULATED PROPERTIES

• Acid pKa: 10.431313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6114702
• LogD (pH = 7.4): 1.6111171
• Log P: 1.611475
• Molar Refractivity: 71.4264 cm^3
• Polarizability: 26.108713 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.774

Product Information

• Purity: 95+%