3-{4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 247813
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: c12c(c(=O)[nH]c(n2)CCC(=O)O)cnn1c1ccccc1
• Canonical SMILES: OC(=O)CCc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C14H12N4O3/c19-12(20)7-6-11-16-13-10(14(21)17-11)8-15-18(13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,19,20)(H,16,17,21)
• InChIKey: CRYXPDKBYQJFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{4-oxo-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD01918224
• PubChem SID: 164303723
• PubChem CID: 722218

CALCULATED PROPERTIES

• Acid pKa: 3.569868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1511096
• LogD (pH = 7.4): -2.5856752
• Log P: 0.77341276
• Molar Refractivity: 75.8982 cm^3
• Polarizability: 28.150059 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.82

Product Information

• Purity: 95%