1-phenyl-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115120
• Molecular Formular: C11H8N4OS
• Molecular Mass: 244.27242
• Monoisotopic Mass: 244.0418819
• SMILES: c12c(c(=O)[nH]c(n1)S)cnn2c1ccccc1
• Canonical SMILES: Sc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C11H8N4OS/c16-10-8-6-12-15(7-4-2-1-3-5-7)9(8)13-11(17)14-10/h1-6H,(H2,13,14,16,17)
• InChIKey: GQGJEOSQNGTTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-phenyl-6-sulfanyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-mercapto-1-phenyl-1,5-dihydro-4{H}-pyrazolo[3,4-{d}]pyrimidin-4-one; 6-mercapto-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 156718-77-3
• MDL Number: MFCD06356487
• PubChem SID: 162099975
• PubChem CID: 2497575

CALCULATED PROPERTIES

• Acid pKa: 6.371571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8848867
• LogD (pH = 7.4): 1.1163461
• Log P: 1.9354614
• Molar Refractivity: 68.2732 cm^3
• Polarizability: 25.157673 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 113°C
• Partition Coefficient: 1.58653
• Hydrophobicity(logP): 2.054

Product Information

• Purity: 95%; 95+%