1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

• ChemBase ID: 252951
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: c12c(n(nc1)C)ncnc2S
• Canonical SMILES: Cn1ncc2c1ncnc2S
• InChI: InChI=1S/C6H6N4S/c1-10-5-4(2-9-10)6(11)8-3-7-5/h2-3H,1H3,(H,7,8,11)
• InChIKey: JFSLGAFJXFHPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
• IUPAC Traditional name: 1-methylpyrazolo[3,4-d]pyrimidine-4-thiol
• Synonyms: 1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD08691255
• PubChem SID: 164308861
• PubChem CID: 3834604

CALCULATED PROPERTIES

• Acid pKa: 7.4550886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54684275
• LogD (pH = 7.4): 0.29134443
• Log P: 0.55160016
• Molar Refractivity: 56.2293 cm^3
• Polarizability: 17.024414 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.76

Product Information

• Purity: 95%