1-(2-methoxyphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol

• ChemBase ID: 115511
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: n1(c2c(cn1)c(nnc2S)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc2c1c(S)nnc2C
• InChI: InChI=1S/C13H12N4OS/c1-8-9-7-14-17(12(9)13(19)16-15-8)10-5-3-4-6-11(10)18-2/h3-7H,1-2H3,(H,16,19)
• InChIKey: DPGYPWUATQEQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazine-7-thiol
• Synonyms: 1-(2-methoxyphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol

Database IDs

• MDL Number: MFCD11986591
• PubChem SID: 162101322
• PubChem CID: 33677593

CALCULATED PROPERTIES

• Acid pKa: 7.6872582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.51031
• LogD (pH = 7.4): 1.3691154
• Log P: 1.5418634
• Molar Refractivity: 77.8318 cm^3
• Polarizability: 30.501183 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.27453

Product Information

• Purity: 95+%