6-methyl-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 262422
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c12c(c(=O)nc([nH]1)C)cn[nH]2
• Canonical SMILES: Cc1nc(=O)c2c([nH]1)[nH]nc2
• InChI: InChI=1S/C6H6N4O/c1-3-8-5-4(2-7-10-5)6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
• InChIKey: OCEQBYVMMNGTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-1H,7H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-methyl-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01028299
• PubChem SID: 164318332
• PubChem CID: 253357

CALCULATED PROPERTIES

• Acid pKa: 7.4790683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31978083
• LogD (pH = 7.4): -0.56111497
• Log P: -0.3154737
• Molar Refractivity: 39.8972 cm^3
• Polarizability: 13.925412 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.237

Product Information

• Purity: 95%