1-(3,4-dimethylphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol

• ChemBase ID: 115512
• Molecular Formular: C14H14N4S
• Molecular Mass: 270.35276
• Monoisotopic Mass: 270.09391747
• SMILES: c12n(ncc1c(nnc2S)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1ncc2c1c(S)nnc2C
• InChI: InChI=1S/C14H14N4S/c1-8-4-5-11(6-9(8)2)18-13-12(7-15-18)10(3)16-17-14(13)19/h4-7H,1-3H3,(H,17,19)
• InChIKey: PGBDPQSZTWCDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-4-methylpyrazolo[3,4-d]pyridazine-7-thiol
• Synonyms: 1-(3,4-dimethylphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol

Database IDs

• MDL Number: MFCD11986592
• PubChem SID: 162100784
• PubChem CID: 33677597

CALCULATED PROPERTIES

• Acid pKa: 7.9225965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6943476
• LogD (pH = 7.4): 2.6168666
• Log P: 2.7263775
• Molar Refractivity: 81.451 cm^3
• Polarizability: 31.533579 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.95153

Product Information

• Purity: 95+%