Cas no 1329642-51-4 (Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3)

Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 is a deuterated phosphonate ester featuring a chiral center at the 4-position, with a methyl group and a 2-oxooctyl substituent. The incorporation of deuterium (d3) enhances its utility in isotopic labeling studies, particularly in NMR spectroscopy and mass spectrometry, where improved signal resolution and reduced background interference are critical. The compound’s stereospecificity makes it valuable for asymmetric synthesis and mechanistic investigations in organic and medicinal chemistry. Its phosphonate moiety further enables applications in phosphorylation reactions and as a precursor for biologically active molecules. This compound is particularly suited for research requiring precise isotopic tracing or chiral phosphonate intermediates.
Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 structure
1329642-51-4 structure
Product Name:Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3
CAS No:1329642-51-4
MF:C11H23O4P
MW:253.29
CID:1058985
PubChem ID:121487917
Update Time:2025-06-22

Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 Chemical and Physical Properties

Names and Identifiers

    • Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3
    • (S)-(4-Methyl-2-oxooctyl)phosphonic Acid DiMethyl Ester-d3
    • [(4S)-4-Methyl-2-oxooctyl]phosphonic Acid DiMethyl Ester-d3
    • (S)-(4-Methyl-2-oxooctyl)phosphonic Acid Dimethyl Ester-d3; [(4S)-4-Methyl-2-oxooctyl]phosphonic Acid Dimethyl Ester-d3;
    • 1329642-51-4
    • Inchi: 1S/C11H23O4P/c1-5-6-7-10(2)8-11(12)9-16(13,14-3)15-4/h10H,5-9H2,1-4H3/t10-/m0/s1
    • InChI Key: OGGRBKUQRPKXIC-JTQLQIEISA-N
    • SMILES: P(=O)(OC)(OC)CC(=O)C[C@@H](C([H])([H])[H])CCCC

Computed Properties

  • Exact Mass: 253.15222645g/mol
  • Monoisotopic Mass: 253.15222645g/mol
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 9
  • Complexity: 244
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.1
  • Topological Polar Surface Area: 52.6?2

Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
D474752-25mg
Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3
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Additional information on Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3

Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3: A Comprehensive Overview

Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 is a specialized compound that has garnered significant attention in the field of chemical and pharmaceutical research. This compound, identified by its CAS number 1329642-51-4, is a deuterated derivative designed for applications in analytical chemistry and drug development. The unique structural features of this molecule, particularly its chiral center and the presence of a phosphonate group, make it a valuable tool in studying enzyme mechanisms and developing novel therapeutic agents.

The compound's molecular structure consists of a phosphonate backbone with a substituted octyl chain, which contributes to its distinct chemical properties. The presence of the deuterium atoms (indicated by the "-d3" suffix) enhances its utility in NMR spectroscopy, allowing researchers to obtain high-resolution structural information without interference from natural abundance isotopes. This makes Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 an indispensable tool in the characterization of complex molecular systems.

In recent years, there has been growing interest in the application of chiral phosphonates in pharmaceutical research. The enantiomeric purity of Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 is particularly relevant in this context, as it allows researchers to study the effects of chirality on biological activity. For instance, studies have shown that chiral phosphonates can exhibit different binding affinities and metabolic pathways compared to their racemic counterparts. This has significant implications for drug design, as it enables the development of more selective and effective therapeutic agents.

The synthesis of Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 involves a multi-step process that requires precise control over reaction conditions. The introduction of deuterium atoms into the molecule is particularly challenging, as it necessitates the use of specialized reagents and techniques. However, advancements in synthetic chemistry have made it possible to produce high-purity versions of this compound, which are essential for rigorous scientific investigations.

One of the most compelling applications of Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 is in the study of enzyme inhibition and activation. Phosphonates are known to interact with enzymes through various mechanisms, including covalent bonding and competitive inhibition. The chiral nature of this compound allows researchers to investigate how enantiomers affect enzyme activity, providing insights into the stereochemical requirements of biological processes. This information is crucial for designing drugs that target specific enzymes while minimizing side effects.

Recent research has also explored the potential use of Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 in drug delivery systems. The compound's ability to form stable complexes with other molecules makes it an attractive candidate for encapsulating therapeutic agents. By leveraging its unique chemical properties, researchers can develop novel formulations that enhance drug solubility, improve bioavailability, and target specific tissues or organs. These advancements hold promise for treating a wide range of diseases, including cancer and neurological disorders.

The analytical capabilities provided by Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 are also noteworthy. Its high deuterium content makes it an ideal internal standard for NMR spectroscopy, enabling researchers to quantify analytes with high precision. Additionally, its chiral nature allows for the separation and identification of enantiomers using techniques such as chromatography and diode array detection. These capabilities are essential for ensuring the quality and purity of pharmaceutical compounds throughout the development process.

In conclusion, Dimethyl (4S)-4-Methyl-(2-oxooctyl)phosphonate-d3 is a versatile compound with numerous applications in chemical biology and drug development. Its unique structural features, including its chiral center and phosphonate group, make it a valuable tool for studying enzyme mechanisms and designing novel therapeutic agents. The advancements in synthetic chemistry have made it possible to produce high-purity versions of this compound, which are essential for rigorous scientific investigations. As research continues to uncover new applications for this molecule, its importance in the field is likely to grow even further.

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