Cas no 812642-72-1 (2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid)

2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid is a specialized organic compound featuring a multifunctional aromatic core with ethoxy, formyl, and nitro substituents, coupled with a propanoic acid side chain. This structure imparts unique reactivity, making it valuable as an intermediate in synthetic chemistry, particularly for constructing complex molecules in pharmaceuticals and agrochemicals. The presence of both electron-withdrawing (nitro, formyl) and electron-donating (ethoxy) groups enhances its versatility in electrophilic and nucleophilic reactions. Its propanoic acid moiety further allows for derivatization via esterification or amidation. The compound’s high purity and stability under controlled conditions ensure reliable performance in multi-step syntheses, supporting applications in drug discovery and material science.
2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid structure
812642-72-1 structure
Product Name:2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid
CAS No:812642-72-1
MF:C12H13NO7
MW:283.234123945236
MDL:MFCD05625241
CID:875517
Update Time:2025-07-02

2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid
    • 2-(2-ethoxy-4-formyl-6-nitrophenoxy)propanoic acid(SALTDATA: FREE)
    • MDL: MFCD05625241
    • Inchi: 1S/C12H13NO7/c1-3-19-10-5-8(6-14)4-9(13(17)18)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)
    • InChI Key: ZCZIHDVSTSPBPF-UHFFFAOYSA-N
    • SMILES: O(C(C(=O)O)C)C1C(=CC(C=O)=CC=1OCC)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 283.06900
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 7

Experimental Properties

  • PSA: 118.65000
  • LogP: 2.18110

2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid Customs Data

  • HS CODE:2918990090
  • Customs Data:

    China Customs Code:

    2918990090

    Overview:

    2918990090. Other additional oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid Pricemore >>

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abcr
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2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid Related Literature

Additional information on 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid

Introduction to 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid (CAS No. 812642-72-1)

2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid, identified by the Chemical Abstracts Service Number (CAS No.) 812642-72-1, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and medicinal research. This compound belongs to a class of molecules characterized by its complex aromatic and aliphatic functional groups, which contribute to its unique chemical properties and potential biological activities. The presence of an ethoxy group, a formyl group, and a nitro group on a phenolic backbone creates a multifaceted structure that is of interest for further exploration in drug discovery and synthetic chemistry.

The nitro group in the molecule is particularly noteworthy, as it is often employed in medicinal chemistry due to its ability to influence electronic distribution and reactivity. The nitro group can be reduced to an amine, which introduces new possibilities for derivatization and functionalization. This property makes 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid a valuable intermediate in the synthesis of more complex pharmacophores. Additionally, the formyl group serves as a reactive site for condensation reactions, enabling the formation of Schiff bases and other heterocyclic compounds, which are prevalent in many bioactive molecules.

The ethoxy group, positioned at the 2-position of the phenyl ring, contributes to the solubility and metabolic stability of the compound. This feature is crucial in pharmaceutical applications, where bioavailability and pharmacokinetic profiles are critical factors. The overall structure of 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid suggests potential interactions with biological targets, making it a candidate for further investigation in therapeutic contexts.

In recent years, there has been growing interest in the development of novel compounds with antiviral, anti-inflammatory, and anticancer properties. The structural features of 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid align well with these areas of research. For instance, the nitro group has been explored in the context of antimalarial agents, while formyl-containing compounds have shown promise in immunomodulatory therapies. The ethoxy group may enhance binding affinity to certain protein targets, further enhancing its pharmacological potential.

One of the most compelling aspects of this compound is its versatility as a synthetic building block. The presence of multiple reactive sites allows for diverse chemical modifications, enabling researchers to tailor its properties for specific applications. For example, the formyl group can be converted into an aldehyde or carboxylic acid derivative, while the nitro group can be reduced to an amine or further functionalized through diazotization reactions. These transformations open up numerous possibilities for creating novel derivatives with enhanced biological activity or improved pharmacokinetic profiles.

The pharmaceutical industry has increasingly recognized the importance of computational chemistry and high-throughput screening in identifying promising drug candidates. 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid, with its well-defined structure and known functional groups, is an ideal candidate for virtual screening algorithms. These computational methods can predict potential interactions with biological targets, helping researchers prioritize compounds for experimental validation. By leveraging such technologies, scientists can accelerate the drug discovery process and identify lead compounds more efficiently.

Furthermore, advances in synthetic methodologies have enabled more efficient production of complex organic molecules like 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid. Techniques such as flow chemistry and catalytic processes have improved yield and purity while reducing environmental impact. These innovations are essential for scaling up production and making high-value compounds more accessible for research and development purposes.

The potential applications of this compound extend beyond traditional pharmaceuticals. In agrochemical research, derivatives of 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid could serve as intermediates for developing novel pesticides or herbicides. The ability to modify its structure allows researchers to fine-tune its properties for specific agricultural needs, such as enhancing plant growth or protecting crops from pests.

In conclusion, 2-(2-Ethoxy-4-formyl-6-nitrophenoxy)propanoic acid (CAS No. 812642-72-1) represents a promising compound with diverse chemical functionalities that make it valuable in pharmaceutical research and beyond. Its structural features offer opportunities for further exploration in drug discovery, synthetic chemistry, and agrochemical applications. As our understanding of molecular interactions continues to evolve, compounds like this will play an increasingly important role in developing innovative solutions to global challenges.

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