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

• ChemBase ID: 104295
• Molecular Formular: C5H4N4S
• Molecular Mass: 152.17706
• Monoisotopic Mass: 152.01566715
• SMILES: Sc1ncnc2c1cn[nH]2
• Canonical SMILES: Sc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
• InChIKey: PYAOPMWCFSVFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-d]pyrimidine-4-thiol
• IUPAC Traditional name: 1H-pyrazolo[3,4-d]pyrimidine-4-thiol
• Synonyms: 1H-pyrazolo[3,4-d]pyrimidine-4-thiol; 4-MERCAPTO-1H-PYRAZOLO-[3,4-d]PYRIMIDINE; 1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione; Tisopurine; 4-Mercapto-1H-pyrazolo[3,4-d]pyrimidine; 4-巯基吡唑并[3,4-d]嘧啶

Database IDs

• CAS Number: 5334-23-6
• EC Number: 226-251-8
• MDL Number: MFCD00005687
• PubChem SID: 162093061
• PubChem CID: 667510

CALCULATED PROPERTIES

• Acid pKa: 7.314346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4213948
• LogD (pH = 7.4): 0.098252885
• Log P: 0.4279241
• Molar Refractivity: 41.0133 cm^3
• Polarizability: 15.266554 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 355°C dec.
• Partition Coefficient: 0.85853

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%