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

• ChemBase ID: 115125
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: c12c(c(=O)[nH]c(n1)S)cnn2c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1nc(S)[nH]c2=O
• InChI: InChI=1S/C13H12N4OS/c1-7-3-4-9(5-8(7)2)17-11-10(6-14-17)12(18)16-13(19)15-11/h3-6H,1-2H3,(H2,15,16,18,19)
• InChIKey: YJTAIPUMCQAFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986384
• PubChem SID: 162101224
• PubChem CID: 33676553

CALCULATED PROPERTIES

• Acid pKa: 6.467138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9211917
• LogD (pH = 7.4): 2.1907957
• Log P: 2.962304
• Molar Refractivity: 78.3556 cm^3
• Polarizability: 28.680521 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.21753

Product Information

• Purity: 95+%