Cas no 176850-21-8 (N-(tert-Butoxycarbonyl)aniline-13C6)
N-(tert-Butoxycarbonyl)aniline-13C6 Chemical and Physical Properties
Names and Identifiers
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- N-(tert-Butoxycarbonyl)aniline-13C6
- N-(TERT-BUTOXYCARBONYL)ANILINE-13C6,WHITE SOLID
- tert-butyl N-phenylcarbamate
- N-BOC-aniline-13C6
- tert-Butyl PhenylcarbaMate-13C6
- tert-Butyl N-Phenylurethane-13C6
- tert-Butyl N-PhenylcarbaMate-13C6
- N-Phenyl-carbaMic Acid-13C6 1,1-DiMethylethyl Ester
- DB-326784
- tert-butyl N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)carbamate
- DTXSID40443710
- 176850-21-8
- N-Phenyl-carbamic Acid-13C6 1,1-Dimethylethyl Ester; N-BOC-aniline-13C6; tert-Butyl N-Phenylurethane-13C6; tert-Butyl N-Phenylcarbamate-13C6; tert-Butyl Phenylcarbamate-13C6;
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- Inchi: 1S/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)/i4+1,5+1,6+1,7+1,8+1,9+1
- InChI Key: KZZHPWMVEVZEFG-VFESMUGCSA-N
- SMILES: O(C(N[13C]1[13CH]=[13CH][13CH]=[13CH][13CH]=1)=O)C(C)(C)C
Computed Properties
- Exact Mass: 199.13000
- Monoisotopic Mass: 199.13040773g/mol
- Isotope Atom Count: 6
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 190
- 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: 2.7
- Topological Polar Surface Area: 38.3?2
Experimental Properties
- PSA: 41.82000
- LogP: 3.04720
N-(tert-Butoxycarbonyl)aniline-13C6 Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | B690537-1mg |
N-(tert-Butoxycarbonyl)aniline-13C6 |
176850-21-8 | 1mg |
$ 173.00 | 2023-09-08 | ||
| TRC | B690537-5mg |
N-(tert-Butoxycarbonyl)aniline-13C6 |
176850-21-8 | 5mg |
$ 775.00 | 2023-09-08 | ||
| TRC | B690537-10mg |
N-(tert-Butoxycarbonyl)aniline-13C6 |
176850-21-8 | 10mg |
$ 1340.00 | 2023-09-08 |
N-(tert-Butoxycarbonyl)aniline-13C6 Related Literature
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
Additional information on N-(tert-Butoxycarbonyl)aniline-13C6
Introduction to N-(tert-Butoxycarbonyl)aniline-13C6 and Its Applications in Modern Chemical Biology
N-(tert-Butoxycarbonyl)aniline-13C6, a derivative of aniline labeled with carbon-13, represents a significant advancement in the field of chemical biology and pharmaceutical research. This compound, identified by its CAS number 176850-21-8, has garnered considerable attention due to its unique structural properties and versatile applications in synthetic chemistry and metabolic studies. The introduction of the tert-butoxycarbonyl (Boc) group enhances the stability and reactivity of the aniline moiety, making it an invaluable tool for researchers exploring novel drug candidates and biochemical pathways.
The incorporation of carbon-13 isotopic labeling provides a powerful means to trace metabolic pathways and study enzyme kinetics in living systems. N-(tert-Butoxycarbonyl)aniline-13C6 serves as an excellent probe for understanding the biochemistry of aniline derivatives, which are prevalent in various pharmaceuticals, agrochemicals, and specialty chemicals. The Boc group not only protects the amine functionality during synthetic processes but also allows for selective deprotection under mild acidic conditions, facilitating its use in multi-step synthetic routes.
In recent years, the demand for high-quality labeled compounds has surged, driven by advancements in mass spectrometry and nuclear magnetic resonance (NMR) techniques. These tools enable researchers to obtain detailed structural information and dynamic insights into molecular interactions. N-(tert-Butoxycarbonyl)aniline-13C6 has been employed in studies aimed at elucidating the mechanisms of drug metabolism and identifying potential biomarkers for diseases. Its stability under various reaction conditions makes it particularly useful for long-term experiments and industrial-scale applications.
The compound's utility extends beyond basic research; it plays a crucial role in the development of radiolabeled probes for diagnostic imaging. The carbon-13 isotope allows for non-invasive tracking of biochemical processes without the use of radioactive tracers with longer half-lives, thereby reducing potential risks associated with radioisotope handling. This feature aligns with the growing emphasis on green chemistry principles, where safety and environmental impact are prioritized alongside efficacy.
Recent studies have highlighted the importance of N-(tert-Butoxycarbonyl)aniline-13C6 in drug discovery pipelines. For instance, researchers have utilized this compound to synthesize analogs of existing pharmaceuticals, improving their pharmacokinetic profiles through isotopic labeling. The ability to modify both the aniline core and the Boc-protected amine allows for fine-tuning of physicochemical properties such as solubility, bioavailability, and metabolic stability. Such flexibility is essential for optimizing lead compounds before they enter clinical trials.
The synthesis of N-(tert-Butoxycarbonyl)aniline-13C6 involves sophisticated organic transformations that require precise control over reaction conditions. Advanced catalytic systems have been developed to enhance yield and purity while minimizing byproduct formation. These innovations reflect the broader trend toward more efficient synthetic methodologies in chemical manufacturing. The compound's preparation often involves cross-coupling reactions, hydrogenation steps, and protective group strategies—all critical components of modern medicinal chemistry.
The applications of N-(tert-Butoxycarbonyl)aniline-13C6 are not limited to academic research; industrial sectors have also adopted this compound for process optimization and quality control purposes. Its isotopic label provides a reliable marker for tracking intermediates in complex synthetic pathways, ensuring compliance with regulatory standards. Furthermore, its use in analytical chemistry supports the development of new methodologies for detecting trace amounts of aniline derivatives in environmental samples or biological fluids.
As our understanding of biochemical pathways continues to evolve, the need for specialized tools like N-(tert-Butoxycarbonyl)aniline-13C6 will only increase. The integration of computational modeling with experimental techniques has further amplified its importance, allowing researchers to predict molecular behavior with greater accuracy. This synergy between theory and practice underscores the compound's role as a cornerstone in chemical biology research.
In conclusion, N-(tert-Butoxycarbonyl)aniline-13C6 stands as a testament to the ingenuity of modern chemical synthesis and its far-reaching implications for health sciences. Its unique properties make it indispensable for studying aniline-based compounds across various disciplines—from drug development to environmental monitoring. As we continue to push the boundaries of scientific inquiry, this compound will undoubtedly remain at forefront of innovation.
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