1-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 283858
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12c(n(nc2)c2ccccc2)ncnc1N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-17(24)12-6-8-21(9-7-12)15-14-10-20-22(16(14)19-11-18-15)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,23,24)
• InChIKey: HLWMPBIRTTYIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 1-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08558311
• PubChem SID: 180669389
• PubChem CID: 19616732

CALCULATED PROPERTIES

• Acid pKa: 3.9154742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.26219606
• LogD (pH = 7.4): -0.7088968
• Log P: 0.30762923
• Molar Refractivity: 90.4883 cm^3
• Polarizability: 34.430534 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%