1,3-dimethyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 50708
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c12c(n(nc1C)C)nc[nH]c2=O
• Canonical SMILES: Cc1nn(c2c1c(=O)[nH]cn2)C
• InChI: InChI=1S/C7H8N4O/c1-4-5-6(11(2)10-4)8-3-9-7(5)12/h3H,1-2H3,(H,8,9,12)
• InChIKey: LBJDDQKURCNLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1,3-dimethyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1,3-dimethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one; 1,3-Dimethyl-1,5-dihydro-4H-pyrazolo-[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 87412-86-0
• MDL Number: MFCD09901802
• PubChem SID: 162055471
• PubChem CID: 13125562

CALCULATED PROPERTIES

• Acid pKa: 9.507762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62677526
• LogD (pH = 7.4): -0.6297261
• Log P: -0.626737
• Molar Refractivity: 55.6476 cm^3
• Polarizability: 15.404672 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%