Cas no 114095-56-6 (Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel-)
Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel- Chemical and Physical Properties
Names and Identifiers
-
- Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel-
- Ethyl trans-2-(m-Tolyl)cyclopropanecarboxylate
- SY266507
- TRANS-ETHYL 2-(M-TOLYL)CYCLOPROPANECARBOXYLATE
- 114095-56-6
- MFCD22574148
-
- MDL: MFCD22574148
- Inchi: 1S/2C13H16O2/c2*1-3-15-13(14)12-8-11(12)10-6-4-5-9(2)7-10/h2*4-7,11-12H,3,8H2,1-2H3
- InChI Key: VPPQZWNRJSZUQV-UHFFFAOYSA-N
- SMILES: O(CC)C(C1CC1C1C=CC=C(C)C=1)=O.O(CC)C(C1CC1C1C=CC=C(C)C=1)=O
Computed Properties
- Exact Mass: 30.04698
- Monoisotopic Mass: 408.23005950g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 30
- Rotatable Bond Count: 8
- Complexity: 237
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- PSA: 0
Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel- Pricemore >>
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Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel- Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
Additional information on Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel-
Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel- (CAS No. 114095-56-6): A Comprehensive Overview in Modern Chemical Research
The compound Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel- (CAS No. 114095-56-6) represents a fascinating molecule in the realm of organic chemistry and pharmaceutical research. Its unique structural features, characterized by a cyclopropane ring and a substituted phenyl group, make it a subject of significant interest for scientists exploring novel synthetic pathways and biological activities.
In recent years, the pharmaceutical industry has witnessed a surge in the development of molecules incorporating cyclopropane moieties due to their distinct chemical properties. The cyclopropane ring, known for its high ring strain and reactivity, often serves as a scaffold for designing bioactive compounds with enhanced pharmacological profiles. The presence of the ethyl ester group and the (1R,2R)-rel configuration further adds to the complexity and potential utility of this compound.
The 2-(3-methylphenyl) substituent introduces an aromatic ring with a methyl group at the 3-position, which can influence the compound's solubility, metabolic stability, and interaction with biological targets. This particular arrangement has been explored in various research studies aiming to develop new therapeutic agents with improved efficacy and reduced side effects.
Recent advancements in computational chemistry have enabled researchers to predict the biological activity of such compounds with greater accuracy. Molecular modeling studies on Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel- have suggested potential interactions with enzymes and receptors involved in inflammatory pathways. These findings align with ongoing research efforts to identify novel anti-inflammatory agents.
One of the most intriguing aspects of this compound is its potential application in drug discovery. The cyclopropane ring's reactivity allows for diverse chemical modifications, making it an ideal candidate for generating libraries of derivatives with tailored properties. Such libraries are invaluable for high-throughput screening campaigns aimed at identifying lead compounds for further development.
The synthesis of Cyclopropanecarboxylic acid, 2-(3-methylphenyl)-, ethyl ester,(1R,2R)-rel- involves sophisticated organic transformations that highlight the ingenuity of modern synthetic chemistry. Techniques such as asymmetric synthesis have been employed to achieve the desired stereochemistry, which is crucial for biological activity. These synthetic strategies not only showcase the versatility of cyclopropane chemistry but also contribute to the broader toolkit available to medicinal chemists.
In conclusion, the compound CAS No. 114095-56-6 stands out as a promising entity in chemical research due to its unique structural attributes and potential biological relevance. Its exploration by researchers worldwide continues to yield insights into new therapeutic avenues and synthetic methodologies. As our understanding of molecular interactions deepens, compounds like this are poised to play pivotal roles in the next generation of pharmaceutical innovations.
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