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

• ChemBase ID: 115122
• Molecular Formular: C11H7FN4OS
• Molecular Mass: 262.2628832
• Monoisotopic Mass: 262.03246008
• SMILES: c12c(c(=O)[nH]c(n1)S)cnn2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1nc(S)[nH]c2=O
• InChI: InChI=1S/C11H7FN4OS/c12-6-1-3-7(4-2-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h1-5H,(H2,14,15,17,18)
• InChIKey: LDRPZSSVJZUKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743055
• PubChem SID: 162099976
• PubChem CID: 2727414

CALCULATED PROPERTIES

• Acid pKa: 6.125221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9931465
• LogD (pH = 7.4): 1.1533262
• Log P: 2.0781634
• Molar Refractivity: 68.4896 cm^3
• Polarizability: 24.874563 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.73953

Product Information

• Purity: 95+%