Cas no 2207-47-8 (Ethyl 3-Isopropylisoxazole-5-carboxylate)

Ethyl 3-Isopropylisoxazole-5-carboxylate is a versatile heterocyclic compound featuring an isoxazole core substituted with an isopropyl group at the 3-position and an ethyl ester at the 5-position. This structure imparts stability and reactivity, making it a valuable intermediate in organic synthesis, particularly for pharmaceuticals and agrochemicals. The ester functionality allows for further derivatization, while the isopropyl group enhances steric and electronic properties. Its well-defined reactivity profile enables efficient incorporation into complex molecular frameworks. The compound is characterized by high purity and consistent performance, ensuring reliability in research and industrial applications. Suitable for use under standard laboratory conditions, it is handled with standard safety precautions for organic reagents.
Ethyl 3-Isopropylisoxazole-5-carboxylate structure
2207-47-8 structure
Product Name:Ethyl 3-Isopropylisoxazole-5-carboxylate
CAS No:2207-47-8
MF:C9H13NO3
MW:183.204422712326
MDL:MFCD12028403
CID:850825
PubChem ID:25220784
Update Time:2025-08-05

Ethyl 3-Isopropylisoxazole-5-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Buspirone N-Oxide
    • ETHYL 3-ISOPROPYLISOXAZOLE-5-CARBOXYLATE
    • LS-03288
    • DTXSID801246875
    • STK506097
    • ALBB-009840
    • 2207-47-8
    • MFCD12028403
    • AKOS005172447
    • Ethyl 3-(1-methylethyl)-5-isoxazolecarboxylate
    • CS-0333574
    • SCHEMBL12271684
    • 5-isoxazolecarboxylic acid, 3-(1-methylethyl)-, ethyl ester
    • ethyl 3-propan-2-yl-1,2-oxazole-5-carboxylate
    • ethyl3-isopropylisoxazole-5-carboxylate
    • ethyl 3-isopropyl-1,2-oxazole-5-carboxylate
    • ethyl 3-(propan-2-yl)-1,2-oxazole-5-carboxylate
    • Ethyl 3-Isopropylisoxazole-5-carboxylate
    • MDL: MFCD12028403
    • Inchi: 1S/C9H13NO3/c1-4-12-9(11)8-5-7(6(2)3)10-13-8/h5-6H,4H2,1-3H3
    • InChI Key: SZORJEQCHPOLBC-UHFFFAOYSA-N
    • SMILES: O1C(C(=O)OCC)=CC(C(C)C)=N1

Computed Properties

  • Exact Mass: 183.08954328g/mol
  • Monoisotopic Mass: 183.08954328g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 182
  • 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: 2.1
  • Topological Polar Surface Area: 52.3?2

Ethyl 3-Isopropylisoxazole-5-carboxylate Security Information

  • HazardClass:IRRITANT

Ethyl 3-Isopropylisoxazole-5-carboxylate Pricemore >>

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Additional information on Ethyl 3-Isopropylisoxazole-5-carboxylate

Ethyl 3-Isopropylisoxazole-5-carboxylate: A Comprehensive Overview

Ethyl 3-isopropylisoxazole-5-carboxylate, also known by its CAS number 2207-47-8, is a versatile organic compound that has garnered significant attention in the fields of organic chemistry and pharmaceutical research. This compound belongs to the class of isoxazoles, which are five-membered heterocyclic compounds containing one oxygen and one nitrogen atom. The structure of ethyl 3-isopropylisoxazole-5-carboxylate consists of an isoxazole ring substituted with an ethoxy group at the 5-position and an isopropyl group at the 3-position, making it a valuable intermediate in the synthesis of various bioactive molecules.

The synthesis of ethyl 3-isopropylisoxazole-5-carboxylate typically involves the reaction of an appropriate aldehyde with an amine derivative in the presence of an acid catalyst, followed by esterification to introduce the ethoxy group. This compound is known for its stability and ease of handling, making it a preferred choice in laboratory settings. Recent studies have highlighted its potential as a precursor for the development of novel drugs targeting various therapeutic areas, including oncology and inflammation.

One of the most notable applications of ethyl 3-isopropylisoxazole-5-carboxylate lies in its role as an intermediate in the synthesis of bioactive compounds. For instance, researchers have explored its use in constructing complex heterocyclic frameworks that exhibit potent anti-tumor activity. In a groundbreaking study published in Journal of Medicinal Chemistry, scientists demonstrated that derivatives of this compound could selectively inhibit key enzymes involved in cancer cell proliferation, thereby opening new avenues for anti-cancer drug development.

Beyond its pharmaceutical applications, ethyl 3-isopropylisoxazole-5-carboxylate has also found utility in agricultural chemistry. Recent investigations have shown that certain derivatives of this compound possess significant insecticidal properties, making them promising candidates for eco-friendly pest control solutions. These findings underscore the versatility of this compound across multiple disciplines.

The physical properties of ethyl 3-isopropylisoxazole-5-carboxylate are well-documented, with a molecular weight of approximately 199 g/mol and a melting point around 110°C. Its solubility in common organic solvents such as dichloromethane and acetonitrile facilitates its use in various synthetic protocols. The compound is also relatively stable under standard storage conditions, although exposure to strong oxidizing agents should be avoided to prevent decomposition.

From a safety standpoint, ethyl 3-isopropylisoxazole-5-carboxylate has been classified as non-toxic under normal handling conditions. However, like all chemicals, it should be stored in a cool, dry place away from incompatible materials. Proper personal protective equipment should be worn during handling to minimize any potential health risks.

In conclusion, ethyl 3-isopropylisoxazole-5-carbox

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