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

• ChemBase ID: 31835
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: c12c(ncn(c1=O)CCC(=O)O)n(nc2)C
• Canonical SMILES: Cn1ncc2c1ncn(c2=O)CCC(=O)O
• InChI: InChI=1S/C9H10N4O3/c1-12-8-6(4-11-12)9(16)13(5-10-8)3-2-7(14)15/h4-5H,2-3H2,1H3,(H,14,15)
• InChIKey: JTHJOYJSCZWPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl}propanoic acid
• Synonyms: 3-(1-Methyl-4-oxo-1,4-dihydro-pyrazolo[3,4-d]-pyrimidin-5-yl)-propionic acid; 3-(1-methyl-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD08691207
• PubChem SID: 160995142
• PubChem CID: 16227485

CALCULATED PROPERTIES

• Acid pKa: 3.4463155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8627517
• LogD (pH = 7.4): -4.2101965
• Log P: -0.819435
• Molar Refractivity: 66.7368 cm^3
• Polarizability: 19.794064 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): -0.87

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%