1-(4-aminophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 255493
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c12c(cnn1c1ccc(N)cc1)c(=O)[nH]cn2
• Canonical SMILES: Nc1ccc(cc1)n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H9N5O/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,12H2,(H,13,14,17)
• InChIKey: PIVYCBLJCBAEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(4-aminophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(4-aminophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09971603
• PubChem SID: 164311403
• PubChem CID: 25337233

CALCULATED PROPERTIES

• Acid pKa: 9.516787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04125778
• LogD (pH = 7.4): 0.06761372
• Log P: 0.070925355
• Molar Refractivity: 65.2148 cm^3
• Polarizability: 23.213345 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.239

Product Information

• Purity: 95%