Cas no 98020-14-5 (Isoxazole,4-(chloromethyl)-)

Isoxazole,4-(chloromethyl)- is a versatile heterocyclic compound featuring an isoxazole core substituted with a chloromethyl group at the 4-position. This structure imparts reactivity suitable for further functionalization, making it a valuable intermediate in organic synthesis, particularly in pharmaceutical and agrochemical applications. The chloromethyl group enables nucleophilic substitution reactions, facilitating the introduction of diverse moieties. Its stability under standard conditions ensures ease of handling and storage. The compound’s well-defined reactivity profile and compatibility with various synthetic protocols enhance its utility in constructing complex molecular architectures. It is commonly employed in the development of biologically active molecules, underscoring its importance in medicinal chemistry research.
Isoxazole,4-(chloromethyl)- structure
Isoxazole,4-(chloromethyl)- structure
Product Name:Isoxazole,4-(chloromethyl)-
CAS No:98020-14-5
MF:C4H4ClNO
MW:117.533659934998
MDL:MFCD07778414
CID:801527
PubChem ID:21698363
Update Time:2025-10-28

Isoxazole,4-(chloromethyl)- Chemical and Physical Properties

Names and Identifiers

    • Isoxazole,4-(chloromethyl)-
    • 4-(chloromethyl)-1,2-oxazole
    • 4-(CHLOROMETHYL)ISOXAZOLE
    • 4-Chlormethyl-isoxazol
    • 4-chloromethyl-isoxazole
    • SCHEMBL7995731
    • 98020-14-5
    • AKOS006286856
    • AS-0640
    • FT-0719972
    • DTXSID00617076
    • C4H4ClNO
    • SB38114
    • E85823
    • MDL: MFCD07778414
    • Inchi: 1S/C4H4ClNO/c5-1-4-2-6-7-3-4/h2-3H,1H2
    • InChI Key: HFVWUKGIHULGLY-UHFFFAOYSA-N
    • SMILES: ClCC1C=NOC=1

Computed Properties

  • Exact Mass: 116.99800
  • Monoisotopic Mass: 116.9981414g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 1
  • Complexity: 59.7
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 0.8
  • Topological Polar Surface Area: 26?2

Experimental Properties

  • PSA: 26.03000
  • LogP: 1.41340

Isoxazole,4-(chloromethyl)- Customs Data

  • HS CODE:2934999090
  • Customs Data:

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Isoxazole,4-(chloromethyl)- Pricemore >>

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Additional information on Isoxazole,4-(chloromethyl)-

Recent Advances in the Study of Isoxazole,4-(chloromethyl)- (CAS: 98020-14-5) and Its Applications in Chemical Biology and Medicine

Isoxazole derivatives have garnered significant attention in the field of chemical biology and medicinal chemistry due to their versatile pharmacological properties. Among these, Isoxazole,4-(chloromethyl)- (CAS: 98020-14-5) has emerged as a compound of particular interest, owing to its potential applications in drug discovery and development. This research brief aims to synthesize the latest findings on this compound, highlighting its synthesis, biological activities, and therapeutic potential.

Recent studies have focused on the synthetic pathways for Isoxazole,4-(chloromethyl)-, with an emphasis on optimizing yield and purity. A 2023 study published in the Journal of Medicinal Chemistry detailed a novel catalytic method that enhances the efficiency of its synthesis, reducing byproduct formation. This advancement is critical for scaling up production for preclinical and clinical studies.

The biological activity of Isoxazole,4-(chloromethyl)- has been explored in various contexts, particularly its role as a building block for more complex pharmacophores. Research indicates that this compound exhibits moderate antimicrobial activity against Gram-positive bacteria, as demonstrated in a 2022 study in Bioorganic & Medicinal Chemistry Letters. Furthermore, its chloromethyl group provides a reactive site for further functionalization, making it a valuable intermediate in the synthesis of targeted therapeutics.

In the realm of oncology, preliminary in vitro studies suggest that derivatives of Isoxazole,4-(chloromethyl)- may inhibit specific kinase pathways involved in tumor proliferation. A 2023 preprint on bioRxiv reported that these derivatives showed promising activity against non-small cell lung cancer (NSCLC) cell lines, with IC50 values in the low micromolar range. However, further in vivo studies are required to validate these findings.

Beyond its direct biological effects, Isoxazole,4-(chloromethyl)- has also been investigated for its utility in chemical biology. For instance, its incorporation into fluorescent probes has enabled the tracking of cellular processes in real-time, as highlighted in a 2021 ACS Chemical Biology publication. This application underscores the compound's versatility beyond traditional drug development.

Despite these promising developments, challenges remain. The compound's stability under physiological conditions and potential toxicity profiles require thorough investigation. Recent toxicology studies, such as those published in Chemical Research in Toxicology (2023), have begun addressing these concerns, but more comprehensive data are needed to ensure its safe use in therapeutic contexts.

In conclusion, Isoxazole,4-(chloromethyl)- (CAS: 98020-14-5) represents a multifaceted compound with significant potential in chemical biology and medicine. Ongoing research continues to uncover new applications and refine its synthesis and safety profile. Future studies should focus on advancing its therapeutic derivatives through preclinical and clinical trials to fully realize its potential.

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