Cas no 208450-84-4 (Diethyl 5-formylisophthalate)

Diethyl 5-formylisophthalate is a versatile organic compound primarily used as an intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty polymers. Its key structural features include a formyl group and two ester functionalities, enabling selective reactivity in condensation and nucleophilic addition reactions. The compound offers high purity and stability, making it suitable for precise synthetic applications. Its aromatic core and functional groups allow for further derivatization, facilitating the development of complex molecular architectures. Diethyl 5-formylisophthalate is particularly valued in fine chemical synthesis for its consistent performance and compatibility with a range of reaction conditions. Proper handling and storage under inert conditions are recommended to maintain its integrity.
Diethyl 5-formylisophthalate structure
Diethyl 5-formylisophthalate structure
Product Name:Diethyl 5-formylisophthalate
CAS No:208450-84-4
MF:C13H14O5
MW:250.247264385223
CID:2200446
PubChem ID:15415311
Update Time:2025-06-10

Diethyl 5-formylisophthalate Chemical and Physical Properties

Names and Identifiers

    • diethyl 5-formylisophthalate
    • 5-FORMYL-ISOPHTHALIC ACID DIETHYL ESTER
    • JAQYGXLOZQBJFU-UHFFFAOYSA-N
    • 5-Formylisophthalic acid diethyl ester
    • diethyl5-formylisophthalate
    • DB-170799
    • diethyl 5-formylbenzene-1,3-dicarboxylate
    • 1,3-diethyl 5-formylbenzene-1,3-dicarboxylate
    • SCHEMBL475420
    • CS-0169865
    • G65657
    • YSZC1039
    • 208450-84-4
    • Diethyl 5-formylisophthalate
    • Inchi: 1S/C13H14O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-8H,3-4H2,1-2H3
    • InChI Key: JAQYGXLOZQBJFU-UHFFFAOYSA-N
    • SMILES: O(CC)C(C1C=C(C=O)C=C(C(=O)OCC)C=1)=O

Computed Properties

  • Exact Mass: 250.08412354g/mol
  • Monoisotopic Mass: 250.08412354g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 7
  • Complexity: 287
  • 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
  • Topological Polar Surface Area: 69.7
  • XLogP3: 1.8

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Additional information on Diethyl 5-formylisophthalate

Diethyl 5-formylisophthalate (CAS No. 208450-84-4): A Key Intermediate in Modern Chemical Synthesis and Pharmaceutical Development

Diethyl 5-formylisophthalate, with the chemical identifier CAS No. 208450-84-4, is a significant compound in the realm of organic synthesis and pharmaceutical research. This ester derivative of isophthalic acid has garnered considerable attention due to its versatile applications in the synthesis of complex molecules, particularly in the development of novel therapeutic agents. The compound's unique structural features, including the presence of a formyl group and two ethyl ester functionalities, make it an invaluable intermediate for various synthetic pathways.

The< strong>formyl group in Diethyl 5-formylisophthalate serves as a reactive site for condensation reactions, enabling the formation of Schiff bases, heterocyclic compounds, and other functionalized molecules. These reactions are pivotal in medicinal chemistry, where such intermediates are often used to construct pharmacophores with desired biological activities. Recent studies have highlighted the compound's role in the synthesis of inhibitors targeting various diseases, including cancer and neurodegenerative disorders.

In pharmaceutical research, Diethyl 5-formylisophthalate has been employed in the development of small-molecule drugs that exhibit potent binding interactions with biological targets. For instance, its derivatives have been explored as inhibitors of enzymes involved in metabolic pathways relevant to diabetes and obesity. The< strong>ester functionalities provide additional handles for chemical modifications, allowing researchers to fine-tune the physicochemical properties of their compounds, such as solubility and bioavailability.

The compound's utility extends beyond pharmaceuticals into materials science and polymer chemistry. Its ability to participate in cross-coupling reactions makes it a valuable precursor for synthesizing polymers with tailored properties. These polymers find applications in coatings, adhesives, and advanced materials requiring high thermal stability and mechanical strength. The< strong>formyl group's reactivity also facilitates the introduction of functional side chains, enhancing the material's performance in specific environments.

Recent advancements in synthetic methodologies have further expanded the applications of Diethyl 5-formylisophthalate. Transition-metal-catalyzed reactions, such as palladium-catalyzed cross-coupling and copper-mediated oxidation, have enabled efficient transformations of this intermediate into more complex structures. These techniques have opened new avenues for drug discovery and material innovation, leveraging the compound's inherent reactivity.

The< strong>CAS No. 208450-84-4 registry ensures that researchers worldwide can reliably source this compound for their studies. Its well-documented properties and synthetic pathways contribute to its widespread use in academic and industrial laboratories. The growing interest in green chemistry has also prompted investigations into sustainable synthetic routes for Diethyl 5-formylisophthalate, aiming to minimize waste and improve atom economy.

In conclusion, Diethyl 5-formylisophthalate represents a cornerstone in modern chemical synthesis and pharmaceutical development. Its unique structural features and reactivity make it an indispensable intermediate for constructing biologically active molecules and advanced materials. As research continues to uncover new applications for this compound, its significance is expected to grow further, driving innovation across multiple scientific disciplines.

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