1-(2-phenoxyethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 239905
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: c12c(n(nc1)CCOc1ccccc1)ncnc2O
• Canonical SMILES: Oc1ncnc2c1cnn2CCOc1ccccc1
• InChI: InChI=1S/C13H12N4O2/c18-13-11-8-16-17(12(11)14-9-15-13)6-7-19-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15,18)
• InChIKey: FIOIWWCELKTCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 1-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidin-4-ol
• Synonyms: 1-(2-phenoxyethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00618993
• PubChem SID: 164295815
• PubChem CID: 819342

CALCULATED PROPERTIES

• Acid pKa: 12.151462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7987527
• LogD (pH = 7.4): 1.7988681
• Log P: 1.7988772
• Molar Refractivity: 80.7526 cm^3
• Polarizability: 26.688808 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.058

Product Information

• Purity: 95%