1,6-dimethyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 261533
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c12c(c(=O)[nH]c(n1)C)cnn2C
• Canonical SMILES: Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C7H8N4O/c1-4-9-6-5(7(12)10-4)3-8-11(6)2/h3H,1-2H3,(H,9,10,12)
• InChIKey: DMJHUIQXUFMHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1,6-dimethyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1,6-dimethyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one; 1,6-dimethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 57121-52-5
• MDL Number: MFCD09863155; MFCD19439682
• PubChem SID: 164317443
• PubChem CID: 335494

CALCULATED PROPERTIES

• Acid pKa: 9.298695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7094711
• LogD (pH = 7.4): -0.7142323
• Log P: -0.70940846
• Molar Refractivity: 55.5466 cm^3
• Polarizability: 15.479205 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): -0.705

Product Information

• Purity: 95%