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

• ChemBase ID: 82118
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: n1cc2c(n1C)nc[nH]c2=O
• Canonical SMILES: Cn1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C6H6N4O/c1-10-5-4(2-9-10)6(11)8-3-7-5/h2-3H,1H3,(H,7,8,11)
• InChIKey: CDJQIJFWTUEUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 4,5-Dihydro-1-methyl-4-oxo-1H-pyrazolo[3,4-d]pyrimidine; 1,5-Dihydro-1-methyl-4H-pyrazolo[3,4-d]pyrimidin-4-one; 1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 5334-56-5
• MDL Number: MFCD01312343
• PubChem SID: 162069237
• PubChem CID: 219766

CALCULATED PROPERTIES

• Acid pKa: 9.543222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7581427
• LogD (pH = 7.4): -0.76086277
• Log P: -0.7581071
• Molar Refractivity: 51.0561 cm^3
• Polarizability: 13.660185 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292°C
• Hydrophobicity(logP): -0.48

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%