Cas no 1131587-86-4 (Methyl 5-bromo-2-(piperazin-1-yl)benzoate)

Methyl 5-bromo-2-(piperazin-1-yl)benzoate is a brominated benzoate derivative featuring a piperazine substituent, offering versatility as a synthetic intermediate in pharmaceutical and agrochemical research. Its distinct structure combines a reactive bromo group with a piperazine moiety, enabling further functionalization through cross-coupling or nucleophilic substitution reactions. The methyl ester group enhances solubility in organic solvents, facilitating downstream modifications. This compound is particularly valuable in the development of bioactive molecules, including potential CNS-targeting agents, due to the piperazine scaffold's prevalence in pharmacologically active compounds. High-purity grades ensure reproducibility in synthetic applications, making it a reliable choice for medicinal chemistry and drug discovery workflows.
Methyl 5-bromo-2-(piperazin-1-yl)benzoate structure
1131587-86-4 structure
Product Name:Methyl 5-bromo-2-(piperazin-1-yl)benzoate
CAS No:1131587-86-4
MF:C12H15BrN2O2
MW:299.163702249527
MDL:MFCD11110850
CID:1030528
PubChem ID:44828929
Update Time:2025-05-25

Methyl 5-bromo-2-(piperazin-1-yl)benzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 5-bromo-2-(piperazin-1-yl)benzoate
    • methyl 5-bromo-2-piperazin-1-ylbenzoate
    • A802797
    • AK133843
    • CTK8E2055
    • FT-0659843
    • KB-145646
    • methyl 5-bromanyl-2-piperazin-1-yl-benzoate
    • SBB068042
    • Methyl5-bromo-2-(piperazin-1-yl)benzoate
    • DB-060321
    • SCHEMBL23201719
    • methyl 5-bromo-2-piperazin-1-yl-benzoate
    • 1131587-86-4
    • DTXSID20661016
    • AKOS015852247
    • MDL: MFCD11110850
    • Inchi: 1S/C12H15BrN2O2/c1-17-12(16)10-8-9(13)2-3-11(10)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
    • InChI Key: JPQUBBLGXRBIFA-UHFFFAOYSA-N
    • SMILES: BrC1C=CC(=C(C(=O)OC)C=1)N1CCNCC1

Computed Properties

  • Exact Mass: 298.03169g/mol
  • Monoisotopic Mass: 298.03169g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 3
  • Complexity: 269
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 41.6?2

Methyl 5-bromo-2-(piperazin-1-yl)benzoate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
eNovation Chemicals LLC
K19770-1g
methyl 5-bromo-2-(piperazin-1-yl)benzoate
1131587-86-4 95%
1g
$1295 2023-09-04

Additional information on Methyl 5-bromo-2-(piperazin-1-yl)benzoate

Comprehensive Overview of Methyl 5-bromo-2-(piperazin-1-yl)benzoate (CAS No. 1131587-86-4)

Methyl 5-bromo-2-(piperazin-1-yl)benzoate (CAS No. 1131587-86-4) is a specialized organic compound that has garnered significant attention in pharmaceutical and chemical research due to its unique structural features and potential applications. This compound belongs to the class of piperazine derivatives, which are widely recognized for their versatility in drug discovery and development. The presence of both a bromo substituent and a piperazine moiety in its molecular framework makes it a valuable intermediate for synthesizing more complex molecules.

In recent years, the demand for piperazine-based compounds has surged, driven by their role in designing central nervous system (CNS) therapeutics and antimicrobial agents. Researchers are particularly interested in Methyl 5-bromo-2-(piperazin-1-yl)benzoate due to its potential as a building block for kinase inhibitors and GPCR-targeted drugs. These applications align with current trends in precision medicine, where tailored molecular structures are essential for addressing unmet medical needs.

The synthesis of Methyl 5-bromo-2-(piperazin-1-yl)benzoate involves multi-step organic reactions, including esterification and nucleophilic substitution. Its high purity and stability under standard laboratory conditions make it a reliable choice for academic and industrial research. Analytical techniques such as HPLC, NMR, and mass spectrometry are commonly employed to characterize this compound, ensuring its quality and consistency.

From an SEO perspective, users frequently search for terms like "piperazine derivatives in drug discovery", "brominated aromatic compounds", and "CAS 1131587-86-4 applications". These queries reflect the growing interest in structure-activity relationships (SAR) and molecular optimization. By addressing these topics, this article aims to provide a resource that bridges the gap between scientific literature and practical inquiries.

Another hot topic in the field is the role of halogenated compounds in medicinal chemistry. The bromo group in Methyl 5-bromo-2-(piperazin-1-yl)benzoate can influence the compound's binding affinity and metabolic stability, making it a subject of study for researchers exploring drug-likeness and ADME properties. This aligns with the broader industry focus on improving bioavailability and reducing off-target effects in drug candidates.

In summary, Methyl 5-bromo-2-(piperazin-1-yl)benzoate (CAS No. 1131587-86-4) represents a promising scaffold for pharmaceutical innovation. Its relevance to drug design, coupled with its synthetic accessibility, positions it as a compound of enduring interest. As research continues to evolve, this molecule may play a pivotal role in the development of next-generation therapeutics.

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