Cas no 693798-28-6 (4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid)

4-(Benzyloxy)-3-chloro-5-ethoxybenzoic acid is a substituted benzoic acid derivative featuring a benzyloxy group at the 4-position, a chloro substituent at the 3-position, and an ethoxy group at the 5-position. This compound serves as a versatile intermediate in organic synthesis, particularly in pharmaceutical and agrochemical applications. Its functional groups enable further derivatization, making it valuable for constructing complex molecules. The chloro and benzyloxy substituents enhance reactivity in electrophilic and nucleophilic transformations, while the ethoxy group contributes to solubility and stability. The benzoic acid core facilitates conjugation or salt formation, broadening its utility in medicinal chemistry and material science. Proper handling and storage are recommended due to its reactive nature.
4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid structure
693798-28-6 structure
Product Name:4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid
CAS No:693798-28-6
MF:C16H15ClO4
MW:306.740904092789
CID:3060014
PubChem ID:893590
Update Time:2025-06-09

4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid
    • CS-0326617
    • 3-chloro-5-ethoxy-4-phenylmethoxybenzoic acid
    • VS-12728
    • 693798-28-6
    • SCHEMBL14907065
    • BBL034892
    • STK347815
    • AKOS000313179
    • Inchi: 1S/C16H15ClO4/c1-2-20-14-9-12(16(18)19)8-13(17)15(14)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,18,19)
    • InChI Key: NHURBLZOJFIXFC-UHFFFAOYSA-N
    • SMILES: ClC1=CC(C(=O)O)=CC(=C1OCC1C=CC=CC=1)OCC

Computed Properties

  • Exact Mass: 306.0658866Da
  • Monoisotopic Mass: 306.0658866Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 6
  • Complexity: 330
  • 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: 3.9
  • Topological Polar Surface Area: 55.8?2

4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI HAO HONG Biomedical Technology Co., Ltd.
1397287-5g
4-(Benzyloxy)-3-chloro-5-ethoxybenzoic acid
693798-28-6 98%
5g
¥11371.00 2024-05-03

Additional information on 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid

Introduction to 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid (CAS No. 693798-28-6)

4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid, identified by the Chemical Abstracts Service Number (CAS No.) 693798-28-6, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical and medicinal chemistry. This benzoic acid derivative features a unique structural configuration, incorporating both benzyloxy and ethoxy substituents alongside a chloro group, which endows it with distinct chemical and pharmacological properties. The compound's molecular structure, characterized by its aromatic core and functional groups, makes it a promising candidate for further exploration in drug discovery and therapeutic applications.

The synthesis of 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid involves meticulous chemical transformations that highlight the compound's synthetic accessibility while maintaining high purity standards. The presence of the chloro group at the 3-position enhances its reactivity, allowing for further derivatization into more complex molecules. This feature is particularly valuable in medicinal chemistry, where structural modifications can fine-tune biological activity and pharmacokinetic profiles.

In recent years, there has been growing interest in benzoic acid derivatives due to their diverse biological activities. Studies have demonstrated that compounds with similar structural motifs exhibit potential in modulating various biological pathways, including inflammatory responses, enzyme inhibition, and cellular signaling. The specific arrangement of substituents in 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid may contribute to its unique interaction with biological targets, making it a subject of intense research.

One of the most compelling aspects of 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid is its potential as a scaffold for developing novel therapeutic agents. Researchers have been exploring its utility in designing molecules that can interact with specific enzymes or receptors involved in disease pathways. For instance, preliminary studies suggest that derivatives of this compound may exhibit inhibitory effects on certain kinases or transcription factors, which are implicated in conditions such as cancer and neurodegenerative disorders.

The benzyloxy group in the molecule contributes to its solubility and stability, which are critical factors in drug formulation and delivery. Additionally, the ethoxy substituent at the 5-position introduces another layer of functional diversity, enabling further chemical modifications to optimize pharmacological properties. These features make 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid a versatile building block for medicinal chemists.

Recent advancements in computational chemistry have accelerated the process of identifying promising drug candidates. Molecular modeling studies have been employed to predict the binding affinity of 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid to various biological targets. These simulations have provided valuable insights into its potential mechanisms of action and have guided experimental design for further validation.

In clinical research settings, 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid has been investigated for its potential therapeutic benefits. While still largely in the preclinical phase, early findings indicate that this compound may possess anti-inflammatory and antioxidant properties. These effects are particularly relevant given the increasing recognition of oxidative stress and inflammation as key contributors to numerous diseases.

The compound's structural similarity to known pharmaceuticals also makes it an attractive candidate for structure-based drug design. By leveraging existing knowledge about how related compounds interact with biological systems, researchers can more efficiently develop derivatives with enhanced efficacy and reduced side effects. This approach aligns with the broader trend toward rational drug design, which aims to minimize trial-and-error experimentation and accelerate the discovery process.

From a synthetic chemistry perspective, 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid exemplifies the importance of strategic functional group placement. The interplay between electronic effects and steric hindrance influenced by the benzyloxy, chloro, and ethoxy groups determines its reactivity and compatibility with various chemical transformations. Understanding these relationships is crucial for optimizing synthetic routes and achieving high yields of pure product.

The future prospects for 4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid are promising, with ongoing research expected to uncover new applications and refine its therapeutic potential. As computational methods continue to evolve, so too will our ability to predict and validate the biological activity of this compound. Collaborative efforts between chemists, biologists, and clinicians will be essential in translating laboratory findings into tangible medical benefits.

In conclusion,4-(benzyloxy)-3-chloro-5-ethoxybenzoic acid (CAS No. 693798-28-6) represents a significant advancement in pharmaceutical chemistry. Its unique structural features offer a rich foundation for developing novel therapeutics targeting various diseases. With continued investigation and innovation, this compound holds great promise for improving human health through targeted molecular interventions.

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