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

• ChemBase ID: 117922
• Molecular Formular: C12H9FN4OS
• Molecular Mass: 276.2894632
• Monoisotopic Mass: 276.04811015
• SMILES: c12c(c(=O)[nH]c(n1)S)cnn2Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1nc(S)[nH]c2=O
• InChI: InChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)6-17-10-9(5-14-17)11(18)16-12(19)15-10/h1-5H,6H2,(H2,15,16,18,19)
• InChIKey: ISWYFHAREFOXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631864
• PubChem SID: 162089723
• PubChem CID: 45496699

CALCULATED PROPERTIES

• Acid pKa: 6.151003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0640633
• LogD (pH = 7.4): 1.2296319
• Log P: 2.144678
• Molar Refractivity: 83.6439 cm^3
• Polarizability: 25.988676 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.87353

Product Information

• Purity: 95+%