Cas no 179876-20-1 (Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester)

Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester, is a tert-butyl carbamate derivative with a 3-methylbenzyl substituent. This compound is of interest in organic synthesis and pharmaceutical research due to its role as a protected intermediate for amine functionalities. The tert-butyl ester group provides stability under basic conditions while allowing selective deprotection under acidic conditions. The 3-methylbenzyl moiety may enhance lipophilicity, influencing solubility and reactivity in synthetic applications. Its structural features make it suitable for use in peptide coupling reactions or as a building block for more complex molecules. The compound's purity and defined structure ensure reproducibility in research and industrial processes.
Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester structure
179876-20-1 structure
Product Name:Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester
CAS No:179876-20-1
MF:C13H19NO2
MW:221.29546380043
CID:1369948
PubChem ID:15416023
Update Time:2025-05-25

Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester Chemical and Physical Properties

Names and Identifiers

    • Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester
    • SCHEMBL8279661
    • tert-Butyl (3-methylbenzyl)carbamate
    • CS-0333808
    • 179876-20-1
    • tert-butyl 3-methylbenzylcarbamate
    • WS-02036
    • AKOS013099604
    • tert-butyl N-[(3-methylphenyl)methyl]carbamate
    • D86708
    • Inchi: 1S/C13H19NO2/c1-10-6-5-7-11(8-10)9-14-12(15)16-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15)
    • InChI Key: BWIWNCKYTQDJRE-UHFFFAOYSA-N
    • SMILES: O(C(NCC1C=CC=C(C)C=1)=O)C(C)(C)C

Computed Properties

  • Exact Mass: 221.14167
  • Monoisotopic Mass: 221.141578849g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 233
  • 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: 2.8
  • Topological Polar Surface Area: 38.3?2

Experimental Properties

  • PSA: 38.33

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Additional information on Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester

Comprehensive Overview of Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester (CAS No. 179876-20-1)

Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester (CAS No. 179876-20-1) is a specialized organic compound widely utilized in pharmaceutical intermediates and agrochemical research. This compound, often referred to by its systematic name, belongs to the class of carbamate esters, which are known for their versatility in synthetic chemistry. With the growing demand for high-purity chemical intermediates, this compound has garnered significant attention in both academic and industrial settings.

The molecular structure of Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester features a tert-butyl group, which enhances its stability and reactivity in various synthetic pathways. Researchers frequently explore its applications in peptide synthesis and prodrug development, aligning with current trends in targeted drug delivery systems. Its CAS No. 179876-20-1 serves as a unique identifier, ensuring precise referencing in scientific literature and regulatory documents.

In recent years, the compound has been linked to advancements in green chemistry, as its derivatives are investigated for biodegradable and low-toxicity properties. This aligns with the global shift toward sustainable chemical processes, a topic frequently searched by professionals in the field. Additionally, its role in catalysis and ligand design has been highlighted in peer-reviewed studies, making it a subject of interest for organometallic chemistry enthusiasts.

From a commercial perspective, Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester is often sourced for custom synthesis projects, catering to the needs of contract research organizations (CROs) and pharmaceutical innovators. Its compatibility with high-throughput screening methodologies further enhances its appeal in drug discovery pipelines. As the industry prioritizes cost-effective and scalable solutions, this compound’s synthetic adaptability positions it as a valuable asset.

Safety and handling protocols for CAS No. 179876-20-1 adhere to standard laboratory practices, emphasizing proper ventilation and personal protective equipment (PPE). While not classified as hazardous under typical conditions, its storage recommendations include cool, dry environments to maintain stability. These precautions are critical for ensuring reproducible results in experimental workflows.

Looking ahead, the compound’s potential in bioconjugation and material science applications is under exploration. With the rise of nanotechnology and smart materials, researchers are investigating its derivatives for surface functionalization and polymer modification. Such interdisciplinary applications underscore its relevance in cutting-edge scientific endeavors.

In summary, Carbamic acid, [(3-methylphenyl)methyl]-, 1,1-dimethylethyl ester (CAS No. 179876-20-1) exemplifies the intersection of traditional organic synthesis and modern chemical innovation. Its multifaceted utility, combined with its alignment with sustainability goals, ensures its continued prominence in research and development. For those seeking reliable chemical intermediates or exploring novel synthetic routes, this compound remains a compelling choice.

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