Cas no 728918-92-1 (4'-Methylsulfanyl-biphenyl-3-carboxylic Acid)

4'-Methylsulfanyl-biphenyl-3-carboxylic Acid is a biphenyl derivative featuring a methylsulfanyl substituent at the 4'-position and a carboxylic acid functional group at the 3-position. This compound is of interest in organic synthesis and pharmaceutical research due to its versatile reactivity, particularly in coupling reactions and as a building block for more complex structures. The methylsulfanyl group enhances electron density, influencing the molecule's electronic properties, while the carboxylic acid moiety allows for further derivatization. Its well-defined structure and stability make it suitable for applications in medicinal chemistry and material science. The compound is typically characterized by HPLC, NMR, and mass spectrometry to ensure high purity and consistency.
4'-Methylsulfanyl-biphenyl-3-carboxylic Acid structure
728918-92-1 structure
Product Name:4'-Methylsulfanyl-biphenyl-3-carboxylic Acid
CAS No:728918-92-1
MF:C14H12O2S
MW:244.308882713318
MDL:MFCD04117399
CID:580285
Update Time:2025-06-08

4'-Methylsulfanyl-biphenyl-3-carboxylic Acid Chemical and Physical Properties

Names and Identifiers

    • [1,1'-Biphenyl]-3-carboxylicacid, 4'-(methylthio)-
    • 3-(4-methylsulfanylphenyl)benzoic acid
    • 4-(METHYLTHIO)BIPHENYL-3-CARBOXYLIC ACID
    • 4'-METHYLSULFANYL-BIPHENYL-3-CARBOXYLIC ACID
    • 4'-(methylsulfanyl)[1,1'-biphenyl]-3-carboxylic acid
    • 4'-(Methylthio)biphenyl-3-carboxylic acid
    • 4'-methylsulfanylbiphenyl-3-carboxylic acid
    • 4'-Methylsulfanyl-biphenyl-3-carboxylic Acid
    • MDL: MFCD04117399
    • Inchi: 1S/C14H12O2S/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
    • InChI Key: BJBNXCLQJHPZDB-UHFFFAOYSA-N
    • SMILES: S(C)C1C=CC(=CC=1)C1C=CC=C(C(=O)O)C=1

Computed Properties

  • Exact Mass: 244.05600
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 3

Experimental Properties

  • PSA: 62.60000
  • LogP: 3.77370

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4'-Methylsulfanyl-biphenyl-3-carboxylic Acid Related Literature

Additional information on 4'-Methylsulfanyl-biphenyl-3-carboxylic Acid

4'-Methylsulfanyl-biphenyl-3-carboxylic Acid (CAS No. 728918-92-1): A Comprehensive Overview

4'-Methylsulfanyl-biphenyl-3-carboxylic Acid, identified by the Chemical Abstracts Service Number (CAS No.) 728918-92-1, is a compound of significant interest in the field of pharmaceutical chemistry and medicinal biology. This molecule, characterized by its biphenyl core structure modified with a methylsulfanyl group at the 4-position and a carboxylic acid moiety at the 3-position, has garnered attention due to its unique chemical properties and potential biological activities.

The biphenyl scaffold is a well-documented motif in medicinal chemistry, frequently employed in the design of drugs due to its structural stability and versatility in interacting with biological targets. The introduction of a methylsulfanyl group at the 4-position introduces a polar sulfur atom, which can enhance solubility and binding affinity to certain biological receptors. Additionally, the presence of a carboxylic acid group at the 3-position provides a site for further functionalization, enabling the synthesis of derivatives with tailored properties.

Recent advancements in computational chemistry and molecular modeling have facilitated a deeper understanding of the interactions between 4'-Methylsulfanyl-biphenyl-3-carboxylic Acid and biological targets. Studies have shown that this compound exhibits promising binding affinity to various enzymes and receptors, suggesting its potential as an intermediate in the development of novel therapeutic agents. For instance, preliminary computational studies indicate that it may interact with enzymes involved in metabolic pathways, making it a candidate for further investigation in drug discovery.

The synthesis of 4'-Methylsulfanyl-biphenyl-3-carboxylic Acid involves multi-step organic reactions, typically starting from commercially available biphenyl derivatives. The introduction of the methylsulfanyl group is achieved through nucleophilic substitution reactions, while the carboxylic acid functionality is introduced via oxidation or carboxylation techniques. These synthetic pathways have been optimized to ensure high yield and purity, making the compound accessible for both research and industrial applications.

In the realm of drug discovery, the unique structural features of 4'-Methylsulfanyl-biphenyl-3-carboxylic Acid make it an attractive candidate for further exploration. Its biphenyl core provides a stable framework for interaction with biological targets, while the polar methylsulfanyl and carboxylic acid groups enhance binding affinity and solubility. Recent studies have highlighted its potential as an intermediate in the synthesis of kinase inhibitors, which are crucial in treating various cancers and inflammatory diseases.

The compound's potential applications extend beyond oncology. Research suggests that derivatives of 4'-Methylsulfanyl-biphenyl-3-carboxylic Acid may exhibit antimicrobial properties, making them valuable in developing new antibiotics to combat resistant bacterial strains. Additionally, its structural motif is reminiscent of known anti-inflammatory agents, prompting investigations into its efficacy in modulating inflammatory responses.

The pharmacokinetic properties of 4'-Methylsulfanyl-biphenyl-3-carboxylic Acid are also under scrutiny. Preliminary pharmacokinetic studies indicate that it exhibits moderate bioavailability and a reasonable half-life upon oral administration. These characteristics are favorable for drug development, as they suggest potential for once-daily dosing regimens. Furthermore, its metabolic stability suggests that it may not be rapidly degraded by enzymatic processes within the body, further enhancing its therapeutic potential.

The safety profile of this compound is another critical aspect being evaluated. Initial toxicological studies have shown that it exhibits low acute toxicity at tested doses, indicating a favorable safety margin for further development. However, comprehensive long-term studies are necessary to fully assess its safety profile before clinical trials can be initiated.

In conclusion, 4'-Methylsulfanyl-biphenyl-3-carboxylic Acid (CAS No. 728918-92-1) represents a promising candidate for pharmaceutical development due to its unique structural features and potential biological activities. Its biphenyl core combined with functional groups such as the methylsulfanyl and carboxylic acid moieties provides a versatile framework for designing novel therapeutic agents. Ongoing research aims to elucidate its mechanisms of action and optimize its pharmacokinetic properties to bring forth new treatments for various diseases.

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