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

• ChemBase ID: 268000
• Molecular Formular: C6H5BrN4O
• Molecular Mass: 229.0341
• Monoisotopic Mass: 227.9646728
• SMILES: c12c(n(nc1Br)C)nc[nH]c2=O
• Canonical SMILES: Cn1nc(c2c1nc[nH]c2=O)Br
• InChI: InChI=1S/C6H5BrN4O/c1-11-5-3(4(7)10-11)6(12)9-2-8-5/h2H,1H3,(H,8,9,12)
• InChIKey: MODBUWPKWKQQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3-bromo-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 3-bromo-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD06661806
• PubChem SID: 164323910
• PubChem CID: 2755828

CALCULATED PROPERTIES

• Acid pKa: 9.324844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21610983
• LogD (pH = 7.4): 0.21162298
• Log P: 0.2161675
• Molar Refractivity: 59.5211 cm^3
• Polarizability: 16.78209 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298°C
• Hydrophobicity(logP): -0.334

Product Information

• Purity: 95%