Cas no 1131614-75-9 (Butyl 4-(dimethylamino)-3-iodobenzoate)
Butyl 4-(dimethylamino)-3-iodobenzoate Chemical and Physical Properties
Names and Identifiers
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- Butyl 4-(dimethylamino)-3-iodobenzoate
- Butyl4-(dimethylamino)-3-iodobenzoate
- DB-060436
- A802917
- SB83548
- 4-(dimethylamino)-3-iodobenzoic acid butyl ester
- DTXSID70661182
- 1131614-75-9
- AKOS015843203
- butyl 4-(dimethylamino)-3-iodanyl-benzoate
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- Inchi: 1S/C13H18INO2/c1-4-5-8-17-13(16)10-6-7-12(15(2)3)11(14)9-10/h6-7,9H,4-5,8H2,1-3H3
- InChI Key: QMKUIPSSRYATLU-UHFFFAOYSA-N
- SMILES: IC1C=C(C(=O)OCCCC)C=CC=1N(C)C
Computed Properties
- Exact Mass: 347.038
- Monoisotopic Mass: 347.038
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 6
- Complexity: 246
- 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: 3.8
- Topological Polar Surface Area: 29.5A^2
Butyl 4-(dimethylamino)-3-iodobenzoate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Alichem | A019093181-1g |
Butyl 4-(dimethylamino)-3-iodobenzoate |
1131614-75-9 | 95% | 1g |
$416.00 | 2023-09-04 | |
| Ambeed | A792458-1g |
Butyl 4-(dimethylamino)-3-iodobenzoate |
1131614-75-9 | 95+% | 1g |
$408.0 | 2024-04-26 | |
| SHANG HAI HAO HONG Biomedical Technology Co., Ltd. | 1757750-1g |
Butyl 4-(dimethylamino)-3-iodobenzoate |
1131614-75-9 | 98% | 1g |
¥3998.00 | 2024-08-09 | |
| Crysdot LLC | CD12179266-1g |
Butyl 4-(dimethylamino)-3-iodobenzoate |
1131614-75-9 | 95+% | 1g |
$510 | 2024-07-23 |
Butyl 4-(dimethylamino)-3-iodobenzoate Related Literature
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Bruce Parkinson Energy Environ. Sci., 2010,3, 509-511
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
Additional information on Butyl 4-(dimethylamino)-3-iodobenzoate
Butyl 4-(dimethylamino)-3-iodobenzoate (CAS No. 1131614-75-9): A Comprehensive Overview
Butyl 4-(dimethylamino)-3-iodobenzoate, identified by its CAS number 1131614-75-9, is a specialized organic compound that has garnered significant attention in the field of chemical and pharmaceutical research. This compound, characterized by its unique structural and functional properties, serves as a valuable intermediate in the synthesis of various biologically active molecules. Its molecular structure, featuring a benzoate moiety linked to an iodo substituent and a dimethylamino group, makes it particularly interesting for applications in medicinal chemistry and drug development.
The 4-(dimethylamino)-3-iodobenzoate moiety contributes to the compound's reactivity, enabling it to participate in a range of chemical transformations that are essential for the synthesis of complex molecules. The presence of the iodine atom at the 3-position enhances its utility as a coupling partner in cross-coupling reactions, which are fundamental to modern synthetic organic chemistry. These reactions, including Suzuki-Miyaura and Stille couplings, are widely employed in the construction of heterocyclic compounds and other pharmacologically relevant structures.
In recent years, there has been a surge in research focused on developing novel therapeutic agents with enhanced efficacy and reduced side effects. Butyl 4-(dimethylamino)-3-iodobenzoate has emerged as a key intermediate in this endeavor. Its ability to undergo selective functionalization allows researchers to tailor molecular structures for specific biological targets. For instance, derivatives of this compound have been explored as potential inhibitors of kinases and other enzymes implicated in various diseases, including cancer and inflammatory disorders.
The pharmaceutical industry has shown particular interest in leveraging the reactivity of iodobenzoate compounds for the development of small-molecule drugs. The iodo substituent provides a convenient handle for palladium-catalyzed cross-coupling reactions, enabling the introduction of diverse functional groups into the molecular framework. This flexibility has been exploited in the synthesis of antiviral agents, where precise control over molecular architecture is crucial for achieving optimal biological activity.
Moreover, the dimethylamino group in Butyl 4-(dimethylamino)-3-iodobenzoate contributes to the compound's pharmacological profile by influencing its solubility and metabolic stability. This feature is particularly important for drug candidates that require oral administration or systemic distribution. The amine group can also serve as a site for further derivatization, allowing for the creation of prodrugs or conjugates that enhance drug delivery and bioavailability.
The synthesis of Butyl 4-(dimethylamino)-3-iodobenzoate involves multi-step organic transformations that highlight its synthetic utility. The process typically begins with the preparation of 3-iodobenzoic acid, which is then esterified with butanol under acidic conditions. Subsequent treatment with dimethylamine yields the desired product. This synthetic route underscores the compound's accessibility and scalability, making it a practical choice for both academic research and industrial applications.
In academic settings, Butyl 4-(dimethylamino)-3-iodobenzoate has been employed as a teaching tool to illustrate advanced concepts in organic synthesis and medicinal chemistry. Its structural features provide an excellent platform for demonstrating key reaction mechanisms and synthetic strategies. Students and researchers alike benefit from its versatility, which allows for a wide range of experimental modifications and explorations.
The intersection of computational chemistry and experimental synthesis has further enhanced our understanding of Butyl 4-(dimethylamino)-3-iodobenzoate. Computational methods such as density functional theory (DFT) have been used to predict reaction outcomes and optimize synthetic pathways. These predictions are then validated through laboratory experiments, fostering a synergistic approach to drug discovery and development.
The growing body of literature on Butyl 4-(dimethylamino)-3-iodobenzoate underscores its importance as a building block in modern chemistry. Researchers continue to explore its potential applications in areas such as materials science and agrochemistry, where its unique properties offer new opportunities for innovation. As our understanding of molecular interactions deepens, it is likely that this compound will play an even greater role in shaping the future of chemical research.
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