2-{4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid

• ChemBase ID: 252657
• Molecular Formular: C13H10N4O3
• Molecular Mass: 270.2435
• Monoisotopic Mass: 270.0752902
• SMILES: c12c(c(=O)n(cn1)CC(=O)O)cnn2c1ccccc1
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cnn2c1ccccc1
• InChI: InChI=1S/C13H10N4O3/c18-11(19)7-16-8-14-12-10(13(16)20)6-15-17(12)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,18,19)
• InChIKey: HOWWDEQVIAKICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {4-oxo-1-phenylpyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
• Synonyms: (4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD08444470
• PubChem SID: 164308567
• PubChem CID: 16227364

CALCULATED PROPERTIES

• Acid pKa: 3.0353024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.828794
• LogD (pH = 7.4): -2.868739
• Log P: 0.6015107
• Molar Refractivity: 71.4957 cm^3
• Polarizability: 26.319614 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.025

Product Information

• Purity: 95%