1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

• ChemBase ID: 233470
• Molecular Formular: C11H8N4S
• Molecular Mass: 228.27302
• Monoisotopic Mass: 228.04696728
• SMILES: n1(c2c(cn1)c(ncn2)S)c1ccccc1
• Canonical SMILES: Sc1ncnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C11H8N4S/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
• InChIKey: ZWJJSSALBGCODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
• IUPAC Traditional name: 1-phenylpyrazolo[3,4-d]pyrimidine-4-thiol
• Synonyms: 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

Database IDs

• CAS Number: 6014-07-9
• MDL Number: MFCD00666878
• PubChem SID: 164289380
• PubChem CID: 722392

CALCULATED PROPERTIES

• Acid pKa: 7.7288685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.206975
• LogD (pH = 7.4): 2.0501146
• Log P: 2.2095587
• Molar Refractivity: 65.6876 cm^3
• Polarizability: 25.536985 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%