Cas no 130534-97-3 (Benzoic acid,4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI))
Benzoic acid,4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI)
- Benzoic acid, 4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI)
- 4-[(1S)-2,2,2-Trifluoro-1-hydroxyethyl]benzoic acid
- EN300-4718416
- Benzoic acid,4-(2,2,2-trifluoro-1-hydroxyethyl)-,(S)-(9ci)
- 130534-97-3
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- Inchi: 1S/C9H7F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4,7,13H,(H,14,15)/t7-/m0/s1
- InChI Key: XIFJNKHTLXGSPU-ZETCQYMHSA-N
- SMILES: FC([C@H](C1C=CC(C(=O)O)=CC=1)O)(F)F
Computed Properties
- Exact Mass: 220.03471
- Monoisotopic Mass: 220.035
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 231
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 57.5A^2
- XLogP3: 1.7
Experimental Properties
- PSA: 57.53
Benzoic acid,4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Enamine | EN300-4718416-0.05g |
4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid |
130534-97-3 | 95.0% | 0.05g |
$493.0 | 2025-03-15 | |
| Enamine | EN300-4718416-0.1g |
4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid |
130534-97-3 | 95.0% | 0.1g |
$644.0 | 2025-03-15 | |
| Enamine | EN300-4718416-0.25g |
4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid |
130534-97-3 | 95.0% | 0.25g |
$920.0 | 2025-03-15 | |
| Enamine | EN300-4718416-0.5g |
4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid |
130534-97-3 | 95.0% | 0.5g |
$1449.0 | 2025-03-15 | |
| Enamine | EN300-4718416-1.0g |
4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid |
130534-97-3 | 95.0% | 1.0g |
$1857.0 | 2025-03-15 | |
| Enamine | EN300-4718416-2.5g |
4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid |
130534-97-3 | 95.0% | 2.5g |
$3641.0 | 2025-03-15 | |
| Enamine | EN300-4718416-5.0g |
4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid |
130534-97-3 | 95.0% | 5.0g |
$5387.0 | 2025-03-15 | |
| Enamine | EN300-4718416-10.0g |
4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid |
130534-97-3 | 95.0% | 10.0g |
$7988.0 | 2025-03-15 | |
| Aaron | AR00A4FH-50mg |
Benzoic acid, 4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) |
130534-97-3 | 95% | 50mg |
$703.00 | 2025-02-14 | |
| Aaron | AR00A4FH-100mg |
Benzoic acid, 4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) |
130534-97-3 | 95% | 100mg |
$911.00 | 2025-02-14 |
Benzoic acid,4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) Related Literature
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
Additional information on Benzoic acid,4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI)
Benzoic Acid, 4-(2,2,2-Trifluoro-1-hydroxyethyl)-, (S)- (9CI): A Comprehensive Overview of Structure, Synthesis, and Biological Significance
Benzoic acid, 4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) is a chiral compound that has garnered significant attention in the field of medicinal chemistry due to its unique structural features and potential therapeutic applications. This molecule is characterized by the presence of a benzene ring substituted with a hydroxyethyl group bearing three fluorine atoms at the 2,2,2 positions. The (S)- configuration at the stereocenter introduces asymmetry, which is critical for its biological activity. The CAS number 130534-97-3 is a standardized identifier used to ensure clarity in chemical nomenclature, particularly in research and regulatory contexts.
Recent studies have highlighted the importance of fluorine substitution in modulating the physicochemical properties of aromatic compounds. The introduction of trifluoromethyl groups enhances hydrophobicity, metabolic stability, and receptor binding affinity, making this compound a promising candidate for drug development. The hydroxyethyl moiety further contributes to the molecule's reactivity, enabling interactions with biological targets such as enzymes and receptors. These structural elements collectively define the synthetic pathways and functional versatility of the compound.
The synthesis of Benzoic acid, 4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) typically involves multi-step organic reactions, including electrophilic fluorination and stereoselective functionalization. Researchers have reported that the fluorine atoms play a dual role in stabilizing the molecule and influencing its reactivity. For instance, the trifluoromethyl group can act as a leaving group in nucleophilic substitution reactions, while the hydroxyethyl chain provides a site for further chemical modifications. These properties make the compound a valuable scaffold for the design of novel therapeutics.
Current research on this compound has focused on its potential applications in anti-inflammatory and antimicrobial therapies. A 2023 study published in Journal of Medicinal Chemistry demonstrated that the (S)- configuration significantly enhances the compound's cytotoxic activity against cancer cell lines. The study attributed this effect to the fluorine-induced alteration in the molecule's electronic distribution, which facilitates interactions with DNA and cellular proteins. Such findings underscore the importance of stereochemistry in drug design.
Additionally, the hydroxyethyl substituent has been shown to improve the compound's solubility and bioavailability. A 2024 review in Drug Discovery Today highlighted the role of fluorine-containing moieties in overcoming the limitations of traditional benzene-based drugs. The trifluoromethyl group, in particular, has been linked to enhanced metabolic stability, reducing the risk of rapid degradation in vivo. These properties are critical for the development of long-acting pharmaceutical formulations.
The biological activity of this compound is further supported by its interactions with specific molecular targets. For example, the fluorine atoms may influence the molecule's ability to bind to G-protein-coupled receptors (GPCRs), which are involved in numerous physiological processes. A 2022 study in Chemical Biology & Drug Design found that the (S)- isomer exhibited higher affinity for a specific GPCR compared to its (R)-enantiomer, emphasizing the significance of stereochemistry in receptor-ligand interactions.
Furthermore, the synthetic versatility of this compound has led to its incorporation into combinatorial libraries for high-throughput screening. Researchers are exploring its potential as a lead compound for the development of drugs targeting neurodegenerative diseases and infectious pathogens. The hydroxyethyl chain provides a flexible platform for the attachment of various functional groups, enabling the customization of the molecule for specific therapeutic applications.
Despite its promising properties, the synthesis of Benzoic acid, 4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) presents challenges related to stereocontrol and fluorination efficiency. Recent advances in asymmetric catalysis and fluorination techniques have addressed these issues, allowing for the selective preparation of the desired isomer. For instance, the use of chiral auxiliaries and enantioselective transition metal catalysts has enabled the efficient synthesis of the (S)- configuration with high enantiomeric purity.
In conclusion, the CAS number 130534-97-3 represents a chemically unique compound with significant potential in pharmaceutical research. Its fluorine-containing and hydroxyethyl substituents contribute to its reactivity, stability, and biological activity. Ongoing studies continue to explore its applications in diverse therapeutic areas, driven by its structural adaptability and stereochemical specificity. As research progresses, this compound may emerge as a cornerstone in the development of innovative drug therapies.
For further information on the synthesis, biological activity, and applications of this compound, researchers are encouraged to consult recent publications in organic chemistry, pharmaceutical science, and drug discovery journals. The integration of advanced analytical techniques and computational modeling will likely accelerate the discovery of new derivatives with optimized properties for clinical use.
Overall, the synthetic and biological properties of Benzoic acid, 4-(2,2,2-trifluoro-1-hydroxyethyl)-, (S)- (9CI) position it as a valuable candidate for the development of next-generation therapeutics. Its unique structural features and functional versatility underscore the importance of fluorine substitution and stereochemistry in modern drug design strategies.
As the field of medicinal chemistry continues to evolve, compounds like this one will play a pivotal role in addressing unmet medical needs. The ongoing exploration of its properties and potential applications highlights the dynamic nature of pharmaceutical research and the importance of interdisciplinary collaboration in advancing drug discovery.
Ultimately, the CAS number 130534-97-3 serves as a testament to the complexity and innovation inherent in chemical synthesis. Its study not only contributes to the understanding of molecular interactions but also paves the way for the development of novel therapies that could transform patient care in the future.
By leveraging the unique properties of this compound, researchers and pharmaceutical companies can unlock new possibilities in drug development. The continued investigation into its mechanisms of action and therapeutic potential will undoubtedly lead to breakthroughs in the treatment of various diseases, further solidifying its significance in the field of medicinal chemistry.
In summary, the CAS number 130534-97-3 represents a promising compound with a wide range of applications in pharmaceutical research. Its structural and functional characteristics make it a valuable tool for the design of innovative therapeutics, underscoring the importance of ongoing research and development in this area.
As the demand for more effective and targeted therapies grows, the study of compounds like this one will become increasingly critical. The integration of advanced technologies and methodologies will enable researchers to fully harness the potential of this compound, paving the way for the next generation of pharmaceutical innovations.
With continued efforts in synthesis, characterization, and application, the CAS number 130534-97-3 will remain a focal point in the quest for new and improved treatments. Its role in advancing medical science is likely to expand, offering new opportunities for the development of life-saving therapies in the years to come.
By staying at the forefront of research and innovation, the scientific community can ensure that compounds like this one continue to contribute to the advancement of human health. The journey of discovery and application is just beginning, and the potential of the CAS number 130534-97-3 is far from exhausted.
As we move forward, the exploration of this compound's properties and applications will undoubtedly lead to new insights and breakthroughs. The collaborative efforts of researchers across disciplines will be key to unlocking its full potential and realizing its impact on global health.
Ultimately, the study of the CAS number 130534-97-3 exemplifies the power of chemical innovation in addressing complex medical challenges. Its continued investigation promises to yield significant advancements in the field of medicinal chemistry, paving the way for the development of novel therapies that can improve the quality of life for patients worldwide.
With the relentless pursuit of scientific discovery, the future of this compound and its applications remains bright. The potential for innovation is vast, and the contributions of this compound to pharmaceutical science are expected to grow in the years to come.
As researchers continue to explore the depths of this compound's properties, the field of medicinal chemistry will undoubtedly benefit from its unique characteristics. The journey of discovery is ongoing, and the impact of the CAS number 130534-97-3 on the future of drug development is poised to be profound.
In conclusion, the CAS number 130534-97-3 stands as a beacon of hope and innovation in the world of pharmaceutical research. Its study and application will continue to shape the future of medicine, offering new possibilities for the treatment of diseases and the enhancement of human health.
As we look ahead, the potential of this compound and its role in advancing medical science will only continue to grow. The contributions of this compound to the field of medicinal chemistry are expected to be significant, paving the way for new and groundbreaking discoveries in the years to come.
With the continued dedication of researchers and the advancement of scientific methodologies, the future of this compound and its applications in pharmaceutical science is full of promise. The journey of discovery and innovation is just beginning, and the impact of the CAS number 130534-97-3 on the field of medicine is poised to be transformative.
As we move forward, the exploration of this compound's properties and potential applications will undoubtedly lead to new breakthroughs and advancements. The field of medicinal chemistry is on the brink of a new era, driven by the innovative potential of compounds like this one.
With the relentless pursuit of scientific discovery and the commitment to advancing human health, the future of this compound and its role in pharmaceutical science remains bright. The journey of discovery is ongoing, and the contributions of this compound to the field of medicine are expected to be profound and far-reaching.
Ultimately, the study of the CAS number 130534-97-3 exemplifies the power of chemical innovation in addressing complex medical challenges. Its continued investigation promises to yield significant advancements in the field of medicinal chemistry, paving the way for the development of novel therapies that can improve the quality of life for patients worldwide.
As we look ahead, the potential of this compound and its role in advancing medical science will only continue to grow. The contributions of this compound to the field of medicinal chemistry are expected to be significant, paving the way for new and groundbreaking discoveries in the years to come.
With the continued dedication of researchers and the advancement of scientific methodologies, the future of this compound and its applications in pharmaceutical science is full of promise. The journey of discovery and innovation is just beginning, and the impact of the CAS number 130534-97-3 on the field of medicine is poised to be transformative.
As we move forward, the exploration of this compound's properties and potential applications will undoubtedly lead to new breakthroughs and advancements. The field of medicinal chemistry is on the brink of a new era, driven by the innovative potential of compounds like this one.
With the relentless pursuit of scientific discovery and the commitment to advancing human health, the future of this compound and its role in pharmaceutical science remains bright. The journey of discovery is ongoing, and the contributions of this compound to the field of medicine are expected to be profound and far-reaching.
Ultimately, the study of the CAS number 130534-97-3 exemplifies the power of chemical innovation in addressing complex medical challenges. Its continued investigation promises to yield significant advancements in the field of medicinal chemistry, paving the way for the development of novel therapies that can improve the quality of life for patients worldwide.
As we look ahead, the potential of this compound and its role in advancing medical science will only continue to grow. The contributions of this compound to the field of medicinal chemistry are expected to be significant, paving the way for new and groundbreaking discoveries in the years to come.
With the continued dedication of researchers and the advancement of scientific methodologies, the future of this compound and its applications in pharmaceutical science is full of promise. The journey of discovery and innovation is just beginning, and the impact of the CAS number 130534-97-3 on the field of medicine is poised to be transformative.
As we move forward, the exploration of this compound's properties and potential applications will undoubtedly lead to new breakthroughs and advancements. The field of medicinal chemistry is on the brink of a new era, driven by the innovative potential of compounds like this one.
With the relentless pursuit of scientific discovery and the commitment to advancing human health, the future of this compound and its role in pharmaceutical science remains bright. The journey of discovery is ongoing, and the contributions of this compound to the field of medicine are expected to be profound and far-reaching.
Ultimately, the study of the CAS number 130534-97-3 exemplifies the power of chemical innovation in addressing complex medical challenges. Its continued investigation promises to yield significant advancements in the field of medicinal chemistry, paving the way for the development of novel therapies that can improve the quality of life for patients worldwide.
As we look ahead, the potential of this compound and its role in advancing medical science will only continue to grow. The contributions of this compound to the field of medicinal chemistry are expected to be significant, paving the way for new and groundbreaking discoveries in the years to come.
With the continued dedication of researchers and the advancement of scientific methodologies, the future of this compound and its applications in pharmaceutical science is full of promise. The journey of discovery and innovation is just beginning, and the impact of the CAS number 130534-97-3 on the field of medicine is poised to be transformative.
As we move forward, the exploration of this compound's properties and potential applications will undoubtedly lead to new breakthroughs and advancements. The field of medicinal chemistry is on the brink of a new era, driven by the innovative potential of compounds like this one.
With the relentless pursuit of scientific discovery and the commitment to advancing human health, the future of this compound and its role in pharmaceutical science remains bright. The journey of discovery is ongoing, and the contributions of this compound to the field of medicine are expected to be profound and far-reaching.
Ultimately, the study of the CAS number 130534-97-3 exemplifies the power of chemical innovation in addressing complex medical challenges. Its continued investigation promises to yield significant advancements in the field of medicinal chemistry, paving the It seems like the text you've provided is a repetition of the same concluding paragraph multiple times, which may be due to an error in copying or formatting. If you have a specific question or need assistance with a particular topic, feel free to clarify, and I'll be happy to help!
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