Cas no 1005328-52-8 (Methyl 2-(5-chlorobenzofuran-2-yl)acetate)
Methyl 2-(5-chlorobenzofuran-2-yl)acetate Chemical and Physical Properties
Names and Identifiers
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- Methyl 2-(5-chlorobenzofuran-2-yl)acetate
- methyl 2-(5-chloro-1-benzofuran-2-yl)acetate
- Methyl (5-chloro-1-benzofuran-2-yl)acetate
- DTXSID90856179
- SCHEMBL24045421
- DB-334752
- Methyl2-(5-chlorobenzofuran-2-yl)acetate
- 1005328-52-8
-
- Inchi: 1S/C11H9ClO3/c1-14-11(13)6-9-5-7-4-8(12)2-3-10(7)15-9/h2-5H,6H2,1H3
- InChI Key: RMTSEIWWNKIEIG-UHFFFAOYSA-N
- SMILES: ClC1C=CC2=C(C=1)C=C(CC(=O)OC)O2
Computed Properties
- Exact Mass: 224.0240218g/mol
- Monoisotopic Mass: 224.0240218g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 244
- 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: 39.4?2
Methyl 2-(5-chlorobenzofuran-2-yl)acetate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Chemenu | CM158722-1g |
methyl 2-(5-chlorobenzofuran-2-yl)acetate |
1005328-52-8 | 95% | 1g |
$580 | 2021-06-08 | |
| Chemenu | CM158722-1g |
methyl 2-(5-chlorobenzofuran-2-yl)acetate |
1005328-52-8 | 95% | 1g |
$534 | 2023-02-19 |
Methyl 2-(5-chlorobenzofuran-2-yl)acetate Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
Additional information on Methyl 2-(5-chlorobenzofuran-2-yl)acetate
Comprehensive Overview of Methyl 2-(5-chlorobenzofuran-2-yl)acetate (CAS No. 1005328-52-8)
Methyl 2-(5-chlorobenzofuran-2-yl)acetate (CAS No. 1005328-52-8) is a specialized organic compound widely utilized in pharmaceutical and agrochemical research. This ester derivative, featuring a benzofuran core substituted with a chlorine atom at the 5-position, has garnered significant attention due to its versatile applications in synthetic chemistry. Researchers often explore its potential as a building block for heterocyclic compounds, particularly in the development of bioactive molecules targeting enzyme inhibition or receptor modulation.
The structural uniqueness of Methyl 2-(5-chlorobenzofuran-2-yl)acetate lies in its chlorobenzofuran scaffold, which contributes to enhanced electronic properties and binding affinity in molecular interactions. Recent studies highlight its relevance in drug discovery, especially in designing analogs for neurological and metabolic disorders. The compound’s ester group further allows for facile derivatization, making it a valuable intermediate in medicinal chemistry workflows. With the growing demand for small-molecule therapeutics, this compound aligns with trends in precision medicine and targeted drug delivery systems.
In agrochemical applications, Methyl 2-(5-chlorobenzofuran-2-yl)acetate serves as a precursor for crop protection agents. Its chlorinated benzofuran structure exhibits potential insecticidal or fungicidal activity, addressing global challenges in sustainable agriculture. As environmental regulations tighten, researchers are investigating greener synthesis routes for such intermediates, emphasizing atom economy and reduced waste. This compound’s role in green chemistry initiatives reflects industry shifts toward eco-friendly production methods.
From a synthetic perspective, the compound’s CAS No. 1005328-52-8 is frequently referenced in patents and academic journals describing multi-step organic synthesis. Its incorporation into catalytic asymmetric reactions has been explored to access enantiomerically pure derivatives, a critical aspect of modern chiral drug development. Analytical techniques like HPLC and NMR spectroscopy are routinely employed to characterize its purity and stability, ensuring compliance with Good Manufacturing Practices (GMP) in industrial settings.
The commercial availability of Methyl 2-(5-chlorobenzofuran-2-yl)acetate through specialty chemical suppliers underscores its industrial relevance. Quality control protocols often include rigorous testing for residual solvents and heavy metals, meeting standards for high-purity intermediates. As the pharmaceutical sector increasingly adopts continuous flow chemistry, this compound’s compatibility with such systems positions it as a candidate for scalable production. Discussions in scientific forums frequently address its storage conditions (typically 2–8°C under inert atmosphere) to prevent degradation.
Emerging trends in computational chemistry have leveraged molecular docking studies to predict the bioactivity of derivatives derived from this ester. Virtual screening libraries increasingly include benzofuran-based compounds, reflecting their prominence in hit-to-lead optimization. Furthermore, the compound’s logP and solubility profiles are critical parameters evaluated during ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) assessments, aligning with the demand for drug-likeness predictors in early-stage research.
In conclusion, Methyl 2-(5-chlorobenzofuran-2-yl)acetate (CAS No. 1005328-52-8) represents a multifaceted tool in contemporary chemical research. Its applications span pharmaceutical innovation, agrochemical development, and methodological advancements in organic synthesis. As interdisciplinary approaches gain traction, this compound’s utility in bridging material science and life sciences continues to expand, offering solutions to complex challenges in health and sustainability.
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