2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazine-7-thiol

• ChemBase ID: 242896
• Molecular Formular: C14H13N3S
• Molecular Mass: 255.33812
• Monoisotopic Mass: 255.08301843
• SMILES: n12c(c(nc1S)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2n(n1)c(S)nc2c1ccccc1
• InChI: InChI=1S/C14H13N3S/c1-9-8-10(2)16-17-13(9)12(15-14(17)18)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,18)
• InChIKey: XCNWZKIENFVVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazine-7-thiol
• IUPAC Traditional name: 2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazine-7-thiol
• Synonyms: 2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazine-7-thiol

Database IDs

• CAS Number: 54221-54-4
• MDL Number: MFCD00704997
• PubChem SID: 164298806
• PubChem CID: 2534985

CALCULATED PROPERTIES

• Acid pKa: 8.067057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7586575
• LogD (pH = 7.4): 3.6789722
• Log P: 3.7601533
• Molar Refractivity: 86.0539 cm^3
• Polarizability: 30.675985 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330°C
• Hydrophobicity(logP): 4.857

Product Information

• Purity: 95%