1-(2-aminophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 256796
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c12n(ncc1c(=O)[nH]cn2)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H9N5O/c12-8-3-1-2-4-9(8)16-10-7(5-15-16)11(17)14-6-13-10/h1-6H,12H2,(H,13,14,17)
• InChIKey: STJKZRWNDZEFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-aminophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-aminophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11099478
• PubChem SID: 164312706
• PubChem CID: 39869678

CALCULATED PROPERTIES

• Acid pKa: 9.516252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.066841245
• LogD (pH = 7.4): 0.067942925
• Log P: 0.070925355
• Molar Refractivity: 65.2148 cm^3
• Polarizability: 23.217655 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%