1-(4-methylphenyl)-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115123
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: c12c(c(=O)[nH]c(n1)S)cnn2c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1nc(S)[nH]c2=O
• InChI: InChI=1S/C12H10N4OS/c1-7-2-4-8(5-3-7)16-10-9(6-13-16)11(17)15-12(18)14-10/h2-6H,1H3,(H2,14,15,17,18)
• InChIKey: BFSJISFAUZLHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(4-methylphenyl)-6-sulfanyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-mercapto-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD08264979
• PubChem SID: 162100116
• PubChem CID: 9506850

CALCULATED PROPERTIES

• Acid pKa: 6.4188833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4032223
• LogD (pH = 7.4): 1.6529274
• Log P: 2.4488828
• Molar Refractivity: 73.3144 cm^3
• Polarizability: 26.918129 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.88453
• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%; 95+%