1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione

• ChemBase ID: 53735
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: c12c(c(=O)[nH]c(=O)[nH]1)c(nn2C)C
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)n(C)nc2C
• InChI: InChI=1S/C7H8N4O2/c1-3-4-5(11(2)10-3)8-7(13)9-6(4)12/h1-2H3,(H2,8,9,12,13)
• InChIKey: KRFICIQQGGJWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
• IUPAC Traditional name: 1,3-dimethyl-5H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
• Synonyms: 1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione; 1,3-Dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-d]-pyrimidine-4,6-dione

Database IDs

• CAS Number: 1072895-79-4
• MDL Number: MFCD18157655
• PubChem SID: 162058498
• PubChem CID: 20647015

CALCULATED PROPERTIES

• Acid pKa: 9.166929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.045376047
• LogD (pH = 7.4): 0.03818912
• Log P: 0.045468815
• Molar Refractivity: 56.5243 cm^3
• Polarizability: 15.974731 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%