1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

• ChemBase ID: 115133
• Molecular Formular: C11H7FN4S
• Molecular Mass: 246.2634832
• Monoisotopic Mass: 246.03754546
• SMILES: n1(c2c(cn1)c(ncn2)S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1ncnc2S
• InChI: InChI=1S/C11H7FN4S/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
• InChIKey: CUQSGIOVKIRVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
• IUPAC Traditional name: 1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-4-thiol
• Synonyms: 1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD08691117
• PubChem SID: 162100434
• PubChem CID: 16227345

CALCULATED PROPERTIES

• Acid pKa: 7.250773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3447845
• LogD (pH = 7.4): 1.9925996
• Log P: 2.3522606
• Molar Refractivity: 65.904 cm^3
• Polarizability: 25.17983 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.04653
• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%; 95+%