3-bromo-1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 286728
• Molecular Formular: C5H3BrN4O
• Molecular Mass: 215.00752
• Monoisotopic Mass: 213.94902274
• SMILES: O=c1ncnc2[nH][nH]c(c12)Br
• Canonical SMILES: Brc1[nH][nH]c2c1c(=O)ncn2
• InChI: InChI=1S/C5H3BrN4O/c6-3-2-4(10-9-3)7-1-8-5(2)11/h1H,(H2,7,8,9,10,11)
• InChIKey: KAHCKNUEZSETEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3-bromo-1H,2H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 3-Bromo-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 54738-73-7
• MDL Number: MFCD00835293
• PubChem SID: 180672259
• PubChem CID: 335419

CALCULATED PROPERTIES

• Acid pKa: 5.769902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1120266
• LogD (pH = 7.4): -2.0295582
• Log P: -0.9389424
• Molar Refractivity: 71.6917 cm^3
• Polarizability: 15.163899 Å^3
• Polar Surface Area: 65.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%