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

• ChemBase ID: 66896
• Molecular Formular: C5H3BrN4O
• Molecular Mass: 215.00752
• Monoisotopic Mass: 213.94902274
• SMILES: c1nc2c(c(=O)[nH]1)c(n[nH]2)Br
• Canonical SMILES: Brc1n[nH]c2c1c(=O)[nH]cn2
• 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,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3-bromo-1H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 3-Bromo-1,5-dihydro-4H-pyrazolo-[3,4-d]pyrimidin-4-one; 3-bromo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 54738-73-7
• MDL Number: MFCD00835293
• PubChem SID: 162032632
• PubChem CID: 335419

CALCULATED PROPERTIES

• Acid pKa: 8.482877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09205648
• LogD (pH = 7.4): 0.059234995
• Log P: 0.09249143
• Molar Refractivity: 44.3051 cm^3
• Polarizability: 15.077784 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.062

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%