6-(dimethyl-1,3-thiazol-5-yl)pyridazin-3-ol

• ChemBase ID: 114295
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c1(c(nc(s1)C)C)c1nnc(cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1sc(nc1C)C
• InChI: InChI=1S/C9H9N3OS/c1-5-9(14-6(2)10-5)7-3-4-8(13)12-11-7/h3-4H,1-2H3,(H,12,13)
• InChIKey: RBVNDYTYCQKYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethyl-1,3-thiazol-5-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(dimethyl-1,3-thiazol-5-yl)pyridazin-3-ol
• Synonyms: 6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16631566
• PubChem SID: 162099482
• PubChem CID: 33676325

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.008122
• LogD (pH = 7.4): 0.93021643
• Log P: 1.0097051
• Molar Refractivity: 54.8477 cm^3
• Polarizability: 21.417059 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.089704
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Partition Coefficient: 2.157

Product Information

• Purity: 95+%