5-amino-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 113349
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c12c(c(=O)n(cn1)N)cnn2c1ccccc1
• Canonical SMILES: Nn1cnc2c(c1=O)cnn2c1ccccc1
• InChI: InChI=1S/C11H9N5O/c12-15-7-13-10-9(11(15)17)6-14-16(10)8-4-2-1-3-5-8/h1-7H,12H2
• InChIKey: FYLIRLDTHRKSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-amino-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-amino-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one; 5-Amino-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 69923-95-1
• MDL Number: MFCD00847752
• PubChem SID: 162098545
• PubChem CID: 1536965

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6029727
• LogD (pH = 7.4): 0.60337055
• Log P: 0.6033756
• Molar Refractivity: 64.9985 cm^3
• Polarizability: 23.498253 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Partition Coefficient: -0.0070
• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%; 95+%