Cas no 1131614-75-9 (Butyl 4-(dimethylamino)-3-iodobenzoate)

Butyl 4-(dimethylamino)-3-iodobenzoate is a specialized benzoate ester derivative featuring both dimethylamino and iodo functional groups on the aromatic ring. This compound is of interest in synthetic organic chemistry, particularly as an intermediate in the preparation of more complex molecules, such as pharmaceuticals or agrochemicals. The presence of the electron-donating dimethylamino group and the electron-withdrawing iodine substituent offers unique reactivity for selective functionalization or cross-coupling reactions. The butyl ester moiety enhances solubility in organic solvents, facilitating handling in various synthetic applications. Its well-defined structure makes it a valuable building block for researchers developing novel compounds with tailored properties.
Butyl 4-(dimethylamino)-3-iodobenzoate structure
1131614-75-9 structure
Product Name:Butyl 4-(dimethylamino)-3-iodobenzoate
CAS No:1131614-75-9
MF:C13H18INO2
MW:347.191996097565
CID:1030593
PubChem ID:44829099
Update Time:2025-06-08

Butyl 4-(dimethylamino)-3-iodobenzoate Chemical and Physical Properties

Names and Identifiers

    • 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
    • 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

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.

Recommended suppliers
Jiangxi Boyang Pharmaceutical Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Jiangxi Boyang Pharmaceutical Chemical Co., Ltd
Zhejiang Brunova Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Zhejiang Brunova Technology Co., Ltd.
HANGZHOU BAIS CHEMICAL TECHNOLOGY CO., LTD.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
HANGZHOU BAIS CHEMICAL TECHNOLOGY CO., LTD.
Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Yunnanjiuzhen
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Yunnanjiuzhen