6-methyl-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine-4-thione

• ChemBase ID: 249294
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: c12c(c(=S)[nH]c(n2)C)cnn1c1ccccc1
• Canonical SMILES: Cc1[nH]c(=S)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C12H10N4S/c1-8-14-11-10(12(17)15-8)7-13-16(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,17)
• InChIKey: QFKKQRAXWCUWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine-4-thione
• IUPAC Traditional name: 6-methyl-1-phenyl-5H-pyrazolo[3,4-d]pyrimidine-4-thione
• Synonyms: 6-methyl-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione

Database IDs

• CAS Number: 5399-43-9
• MDL Number: MFCD01847773
• PubChem SID: 164305204
• PubChem CID: 722238

CALCULATED PROPERTIES

• Acid pKa: 7.6757584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.835862
• LogD (pH = 7.4): 1.6792246
• Log P: 1.8384196
• Molar Refractivity: 72.9958 cm^3
• Polarizability: 27.294336 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%