1-(4-methylphenyl)-6-sulfanylidene-1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 116782
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: c12c(c(=O)[nH]c(=S)[nH]2)cnn1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1[nH]c(=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-sulfanylidene-1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(4-methylphenyl)-6-sulfanylidene-5H,7H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(4-methylphenyl)-6-thioxo-1,5,6,7-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986863
• PubChem SID: 162101651
• PubChem CID: 9506850

CALCULATED PROPERTIES

• Acid pKa: 6.9136887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9597433
• LogD (pH = 7.4): 2.4280374
• Log P: 2.975348
• Molar Refractivity: 74.4232 cm^3
• Polarizability: 27.687576 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.113

Product Information

• Purity: 95+%