2-[2-(4-methylphenyl)-4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetic acid

• ChemBase ID: 37800
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: c1c(ccc(c1)n1nc2c(c1)c(=O)n(cn2)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cn(n2)c1ccc(cc1)C
• InChI: InChI=1S/C14H12N4O3/c1-9-2-4-10(5-3-9)18-6-11-13(16-18)15-8-17(14(11)21)7-12(19)20/h2-6,8H,7H2,1H3,(H,19,20)
• InChIKey: XPJPVBZSWRQTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylphenyl)-4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetic acid
• IUPAC Traditional name: [2-(4-methylphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetic acid
• Synonyms: [2-(4-Methylphenyl)-4-oxo-2,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetic acid

Database IDs

• MDL Number: MFCD12028306
• PubChem SID: 161001107
• PubChem CID: 25220681

CALCULATED PROPERTIES

• Acid pKa: 3.0589948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.78842336
• LogD (pH = 7.4): -1.8470575
• Log P: 1.6200986
• Molar Refractivity: 77.5971 cm^3
• Polarizability: 28.075788 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false