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

• ChemBase ID: 115464
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: c12c(c(=O)n(cn1)CCC(=O)O)cnn2c1ccccc1
• Canonical SMILES: OC(=O)CCn1cnc2c(c1=O)cnn2c1ccccc1
• InChI: InChI=1S/C14H12N4O3/c19-12(20)6-7-17-9-15-13-11(14(17)21)8-16-18(13)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)
• InChIKey: RSRUVJURZOSPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986552
• PubChem SID: 162100357
• PubChem CID: 33677398

CALCULATED PROPERTIES

• Acid pKa: 3.393403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2553768
• LogD (pH = 7.4): -2.5660553
• Log P: 0.83852345
• Molar Refractivity: 76.1951 cm^3
• Polarizability: 28.150053 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.35553

Product Information

• Purity: 95+%