methyl 2-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}acetate

• ChemBase ID: 272815
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: c12c(c(=O)[nH]cn2)cnn1CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C8H8N4O3/c1-15-6(13)3-12-7-5(2-11-12)8(14)10-4-9-7/h2,4H,3H2,1H3,(H,9,10,14)
• InChIKey: XKAREDQMQSXSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}acetate
• IUPAC Traditional name: methyl 2-{4-oxo-5H-pyrazolo[3,4-d]pyrimidin-1-yl}acetate
• Synonyms: methyl 2-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}acetate

Database IDs

• MDL Number: MFCD18483192
• PubChem SID: 164328725
• PubChem CID: 52908208

CALCULATED PROPERTIES

• Acid pKa: 9.538168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1342657
• LogD (pH = 7.4): -1.1370175
• Log P: -1.1342298
• Molar Refractivity: 61.9098 cm^3
• Polarizability: 18.287209 Å^3
• Polar Surface Area: 85.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): -1.24

Product Information

• Purity: 95%