Cas no 58004-77-6 (2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide)

2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide structure
58004-77-6 structure
Product Name:2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide
CAS No:58004-77-6
MF:C6H6Br2N2O
MW:281.932639598846
CID:1029809
PubChem ID:15554895
Update Time:2025-04-24

2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide Chemical and Physical Properties

Names and Identifiers

    • 2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide
    • 2-bromo-1-pyrimidin-5-ylethanone,hydrobromide
    • DTXSID00574034
    • A869544
    • 2-Bromo-1-(pyrimidin-5-yl)ethan-1-one--hydrogen bromide (1/1)
    • 2-bromo-1-(pyrimidin-5-yl)ethan-1-one hydrobromide
    • 2-Bromo-1-(pyrimidin-5-yl)ethanonehydrobromide
    • SB59271
    • 58004-77-6
    • Inchi: 1S/C6H5BrN2O.BrH/c7-1-6(10)5-2-8-4-9-3-5;/h2-4H,1H2;1H
    • InChI Key: CCBCLPZZTBLXGI-UHFFFAOYSA-N
    • SMILES: BrCC(C1=CN=CN=C1)=O.Br

Computed Properties

  • Exact Mass: 281.88264g/mol
  • Monoisotopic Mass: 279.88469g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 123
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 42.8?2

2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide Pricemore >>

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Additional information on 2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide

2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide: A Comprehensive Overview

The compound 2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide is a halogenated organic compound with significant potential in the field of biomedical research and pharmaceutical development. Its molecular structure features a pyrimidine ring, a keto group, and a bromine atom, making it an interesting candidate for various applications, including drug discovery and biochemical studies.

Derived from the parent compound 2-Bromo-1-(pyrimidin-5-yl)ethanone, the hydrobromide salt form is particularly useful in organic synthesis due to its enhanced solubility and stability. This makes it a valuable intermediate in the construction of more complex molecules, especially those targeting enzymatic pathways or receptor systems.

Recent studies have highlighted the importance of pyrimidine-containing compounds in anticancer drug development. The presence of the pyrimidin-5-yl group in this compound allows for potential interactions with target proteins, such as kinases or receptor tyrosine kinases (RTKs), which are often implicated in cancer progression.

Moreover, the bromine atom at position 2 introduces a degree of reactivity that can be exploited in various chemical transformations, such as nucleophilic substitution or coupling reactions. This reactivity is particularly valuable in medicinal chemistry, where precise control over molecular interactions is essential for the development of effective therapies.

Recent advancements in crystallography and computational modeling have provided deeper insights into the binding modes of similar compounds with biological targets. These studies suggest that 2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide may exhibit selectivity for certain enzyme pockets, potentially making it a lead compound in the search for novel inhibitors.

Another area of interest is the role of this compound in antimicrobial drug development. The combination of halogenation and pyrimidine moiety has been shown to enhance lipophilicity, which can improve cellular uptake and bioavailability—critical factors in determining the efficacy of antimicrobial agents.

Furthermore, the hydrobromide salt form ensures optimal solubility in aqueous media, facilitating its use in in vitro assays and preclinical studies. This property is particularly advantageous in screening libraries, where ease of handling and high solubility are essential for efficient testing.

Recent research has also explored the potential of this compound as a template molecule for the synthesis of more complex heterocyclic compounds. Its modular structure allows for straightforward functionalization at various positions, enabling the creation of diverse derivatives with tailored biological activities.

Given its unique combination of structural features and reactivity, 2-Bromo-1-(pyrimidin-5-yl)ethanone hydrobromide represents a promising starting point for drug discovery efforts. Its application in both small molecule drug development and biological research underscores its versatility as a tool for advancing our understanding of disease mechanisms and developing new therapeutic strategies.

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