Cas no 5717-41-9 (2,3-Butadienoic acid, 2-methyl-, ethyl ester)
2,3-Butadienoic acid, 2-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2,3-Butadienoic acid, 2-methyl-, ethyl ester
- Ethyl 2,3-butadiene-2-carboxylate
- ethyl 2-methylbuta-2,3-dienoate
- 2-Methyl-2,3-butadienoic acid ethyl ester
- Ethyl 1-methylallene-1-carboxylate
- 5717-41-9
- Ethyl 2-methyl-2,3-butadienoate
- DTXSID50453709
- starbld0045906
- SCHEMBL14882820
-
- MDL: MFCD19053173
- Inchi: 1S/C7H10O2/c1-4-6(3)7(8)9-5-2/h1,5H2,2-3H3
- InChI Key: QFTBEYHBIFWGHJ-UHFFFAOYSA-N
- SMILES: O(C(C(=C=C)C)=O)CC
Computed Properties
- Exact Mass: 126.0681
- Monoisotopic Mass: 126.068079557g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 3
- Complexity: 152
- 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
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.954?g/mL?at 25?°C
- Flash Point: Fahrenheit: 113 ° f
Celsius: 45 ° c - Refractive Index: n20/D 1.459
- PSA: 26.3
2,3-Butadienoic acid, 2-methyl-, ethyl ester Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd. | 736899-250MG |
Ethyl 2-methyl-2,3-butadienoate |
5717-41-9 | 250MG |
¥1048.28 | 2022-02-24 |
2,3-Butadienoic acid, 2-methyl-, ethyl ester Related Literature
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
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5. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
Additional information on 2,3-Butadienoic acid, 2-methyl-, ethyl ester
Recent Advances in the Study of 2,3-Butadienoic acid, 2-methyl-, ethyl ester (CAS: 5717-41-9)
2,3-Butadienoic acid, 2-methyl-, ethyl ester (CAS: 5717-41-9) is a chemical compound of significant interest in the field of chemical biology and pharmaceutical research. This ester derivative of butadienoic acid has recently garnered attention due to its potential applications in drug synthesis, medicinal chemistry, and material science. The compound's unique structural features, including its conjugated diene system and ester functionality, make it a versatile intermediate for the development of novel bioactive molecules. Recent studies have explored its reactivity, biological activity, and potential therapeutic applications, positioning it as a promising candidate for further investigation.
In a 2023 study published in the Journal of Medicinal Chemistry, researchers investigated the synthetic utility of 2,3-Butadienoic acid, 2-methyl-, ethyl ester in the preparation of heterocyclic compounds with potential anticancer activity. The study demonstrated that the compound could serve as a key building block for the synthesis of pyrrole and pyridine derivatives, which exhibited moderate to strong cytotoxicity against several cancer cell lines. The researchers highlighted the compound's ability to undergo cycloaddition reactions, making it a valuable tool for the construction of complex molecular architectures.
Another significant development was reported in a 2024 paper in Bioorganic & Medicinal Chemistry Letters, where the compound was evaluated for its antimicrobial properties. The study revealed that derivatives of 2,3-Butadienoic acid, 2-methyl-, ethyl ester showed promising activity against Gram-positive bacteria, including methicillin-resistant Staphylococcus aureus (MRSA). The researchers attributed this activity to the compound's ability to disrupt bacterial cell membrane integrity, suggesting its potential as a lead compound for the development of new antibiotics.
From a mechanistic perspective, recent computational studies have provided insights into the molecular interactions of 2,3-Butadienoic acid, 2-methyl-, ethyl ester with biological targets. Density functional theory (DFT) calculations and molecular docking simulations have elucidated the compound's binding modes with various enzymes and receptors, offering a rational basis for the design of more potent analogs. These computational approaches have been instrumental in understanding the structure-activity relationships (SAR) of this compound class.
In the field of material science, researchers have explored the use of 2,3-Butadienoic acid, 2-methyl-, ethyl ester as a monomer for the synthesis of functional polymers. A 2023 study in Polymer Chemistry demonstrated that the compound could be polymerized to yield materials with interesting optical and electronic properties, potentially applicable in organic electronics and sensor technologies. The study also investigated the copolymerization of this monomer with other conjugated systems, opening new avenues for the development of advanced materials.
Despite these promising developments, challenges remain in the practical application of 2,3-Butadienoic acid, 2-methyl-, ethyl ester. Issues such as stability under physiological conditions, bioavailability, and potential toxicity need to be addressed through further research. Current efforts are focused on the development of more stable derivatives and the optimization of synthetic protocols to improve yield and purity. Additionally, comprehensive pharmacological and toxicological studies are required to fully evaluate the therapeutic potential of this compound and its derivatives.
In conclusion, recent research on 2,3-Butadienoic acid, 2-methyl-, ethyl ester (CAS: 5717-41-9) has demonstrated its versatility and potential across multiple domains of chemical biology and pharmaceutical research. From its role as a synthetic building block to its biological activities and material applications, this compound continues to attract significant scientific interest. Future studies are expected to further explore its mechanisms of action, optimize its properties, and translate these findings into practical applications in medicine and technology.
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