1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 113558
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: n1(c2c(cn1)c(ncn2)O)c1ccccc1
• Canonical SMILES: Oc1ncnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C11H8N4O/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: GDZQGHGCKKWNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 1-phenylpyrazolo[3,4-d]pyrimidin-4-ol
• Synonyms: 4-Hydroxy-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine; 1,5-Dihydro-1-phenyl-4H-pyrazolo[3,4-d]pyrimidin-4-one; 1-Phenylallopurinol; NSC 3954; 4-Hydroxy-1-phenylpyrazolo[3,4-d]pyrimidine; 1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol; 4-羟基-1-苯基吡唑并[3,4-D]嘧啶

Database IDs

• CAS Number: 21314-17-0
• EC Number: 244-331-0
• MDL Number: MFCD00082637
• Beilstein Number: 198880
• PubChem SID: 162098915
• PubChem CID: 88867

CALCULATED PROPERTIES

• Acid pKa: 12.099263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8126855
• LogD (pH = 7.4): 1.8127763
• Log P: 1.8127861
• Molar Refractivity: 59.6587 cm^3
• Polarizability: 23.073496 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Crystalline Solid
• Melting Point: 304-307°C
• Partition Coefficient: 1.09653

Safety Information

• 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+%

REFERENCES

• Raj, K., et al.: J. Pharmacol. Toxicol., 1, 559 (2006)
• Das, J., et al.: Bioorg. Med. Chem. Lett., 18, 2652 (2006)