6-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyridazin-3-ol

• ChemBase ID: 114297
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: c1(sc(nc1C)c1ccccc1)c1nnc(cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C14H11N3OS/c1-9-13(11-7-8-12(18)17-16-11)19-14(15-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,17,18)
• InChIKey: ZSBCDYJYLQPQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652716
• PubChem SID: 162099638
• PubChem CID: 33676334

CALCULATED PROPERTIES

• Acid pKa: 8.0690365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9101999
• LogD (pH = 7.4): 2.8284156
• Log P: 2.9114106
• Molar Refractivity: 85.5086 cm^3
• Polarizability: 29.933825 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.819

Product Information

• Purity: 95+%