Cas no 68751-05-3 (Methyl 5-methylthiazole-4-carboxylate)

Methyl 5-methylthiazole-4-carboxylate is a heterocyclic ester compound featuring a thiazole core with a methyl substituent at the 5-position and a carboxylate ester at the 4-position. This structure imparts versatility in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and fine chemicals. The thiazole moiety is known for its bioactivity, making this compound a valuable intermediate in medicinal chemistry for constructing biologically active molecules. Its ester functionality allows for further derivatization, enabling the introduction of diverse functional groups. The product is characterized by high purity and stability, ensuring consistent performance in synthetic applications. Proper handling and storage under inert conditions are recommended to maintain its integrity.
Methyl 5-methylthiazole-4-carboxylate structure
68751-05-3 structure
Product Name:Methyl 5-methylthiazole-4-carboxylate
CAS No:68751-05-3
MF:C6H7NO2S
MW:157.190280199051
MDL:MFCD11109386
CID:501811
PubChem ID:37818647
Update Time:2025-06-15

Methyl 5-methylthiazole-4-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Methyl 5-methylthiazole-4-carboxylate
    • 4-Thiazolecarboxylicacid, 5-methyl-, methyl ester
    • 5-Methylthiazol-4-carbonsaeuremethylester
    • 5-methyl-thiazole-4-carboxylic acid methyl ester
    • ACMC-209o4j
    • AG-B-28230
    • ANW-35537
    • CTK6J1298
    • QC-6214
    • SureCN860103
    • FT-0660332
    • Methyl 5-methylthiazole-4-carboxylate, AldrichCPR
    • 68751-05-3
    • Methyl5-methylthiazole-4-carboxylate
    • SY318999
    • MFCD11109386
    • methyl 5-methyl-1,3-thiazole-4-carboxylate
    • SCHEMBL860103
    • CS-0454931
    • DTXSID50653308
    • 4-Thiazolecarboxylicacid,5-methyl-,methyl ester
    • 5-methylthiazole-4-carboxylic acid methyl ester
    • J-522499
    • 4-Thiazolecarboxylic acid, 5-methyl-, methyl ester
    • FFDBALRFBPEJBH-UHFFFAOYSA-N
    • AS-38696
    • AKOS005258727
    • DB-074064
    • 5-Methyl-4-thiazolecarboxylic acid methyl ester
    • MDL: MFCD11109386
    • Inchi: 1S/C6H7NO2S/c1-4-5(6(8)9-2)7-3-10-4/h3H,1-2H3
    • InChI Key: FFDBALRFBPEJBH-UHFFFAOYSA-N
    • SMILES: S1C=NC(C(=O)OC)=C1C

Computed Properties

  • Exact Mass: 157.01981
  • Monoisotopic Mass: 157.01974964g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 2
  • Complexity: 140
  • 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: 1.5
  • Topological Polar Surface Area: 67.4?2

Experimental Properties

  • Density: 1.244
  • Melting Point: 62-65 oC
  • Boiling Point: 221 oC
  • Flash Point: 88 oC
  • Refractive Index: 1.535
  • PSA: 39.19

Methyl 5-methylthiazole-4-carboxylate Security Information

  • Hazard Category Code: 43
  • Safety Instruction: 36/37
  • Hazardous Material Identification: Xn

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Additional information on Methyl 5-methylthiazole-4-carboxylate

Methyl 5-methylthiazole-4-carboxylate (CAS No. 68751-05-3): A Comprehensive Overview

Methyl 5-methylthiazole-4-carboxylate (CAS No. 68751-05-3) is a significant compound in the field of pharmaceutical chemistry, characterized by its unique structural and functional properties. This compound has garnered considerable attention due to its potential applications in drug development and synthetic chemistry. The methyl group and the thiazole core provide a versatile platform for further chemical modifications, making it a valuable intermediate in the synthesis of more complex molecules.

The thiazole ring is a heterocyclic structure that consists of sulfur and nitrogen atoms, which are crucial for its biological activity. Thiazole derivatives are well-known for their broad spectrum of pharmacological properties, including antimicrobial, antifungal, and anti-inflammatory effects. The introduction of a carboxylate group at the 4-position and a methyl group at the 5-position enhances the compound's reactivity and solubility, making it more suitable for various chemical transformations.

In recent years, there has been a growing interest in thiazole-based compounds due to their role in developing novel therapeutic agents. For instance, studies have shown that derivatives of thiazole can inhibit enzymes involved in cancer cell proliferation and inflammation. The carboxylate moiety in Methyl 5-methylthiazole-4-carboxylate allows for further functionalization, enabling the synthesis of more complex molecules with tailored biological activities.

The compound's structural features also make it an attractive candidate for material science applications. Thiazole derivatives have been explored in the development of organic semiconductors and metal-organic frameworks (MOFs) due to their ability to form stable complexes with metals and other small molecules. These properties are particularly useful in designing materials for catalysis, gas storage, and separation technologies.

Recent advancements in computational chemistry have further highlighted the potential of Methyl 5-methylthiazole-4-carboxylate. Molecular modeling studies have demonstrated that this compound can interact with biological targets in specific ways, providing insights into its potential therapeutic effects. These studies have also identified key structural features that contribute to its binding affinity and selectivity, which are critical factors in drug design.

The synthesis of Methyl 5-methylthiazole-4-carboxylate involves multi-step organic reactions, typically starting from readily available precursors such as thioamides or thioureas. The process often includes cyclization reactions to form the thiazole ring followed by esterification to introduce the carboxylate group. Optimization of reaction conditions is crucial to achieve high yields and purity, which are essential for pharmaceutical applications.

In conclusion, Methyl 5-methylthiazole-4-carboxylate (CAS No. 68751-05-3) is a versatile compound with significant potential in pharmaceuticals and material science. Its unique structural features and reactivity make it a valuable intermediate for synthesizing more complex molecules with diverse biological activities. As research continues to uncover new applications for thiazole derivatives, Methyl 5-methylthiazole-4-carboxylate is poised to play a crucial role in the development of innovative therapeutic agents and advanced materials.

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