Cas no 2416235-63-5 (3-Dimethylphosphorylbutanoic acid)

3-Dimethylphosphorylbutanoic acid is an organophosphorus compound characterized by its phosphoryl and carboxylic acid functional groups. This structure imparts unique reactivity, making it valuable in organic synthesis and coordination chemistry. The phosphoryl group enhances chelating properties, enabling applications in metal ligand systems and catalysis. Its carboxylic acid moiety allows for further derivatization, facilitating the synthesis of more complex molecules. The compound’s stability under various conditions and its solubility in polar solvents enhance its utility in research and industrial processes. Its balanced hydrophilicity and lipophilicity make it suitable for studies in medicinal chemistry and material science.
3-Dimethylphosphorylbutanoic acid structure
2416235-63-5 structure
Product Name:3-Dimethylphosphorylbutanoic acid
CAS No:2416235-63-5
MF:C6H13O3P
MW:164.139383077621
CID:6127037
PubChem ID:87462878
Update Time:2025-11-01

3-Dimethylphosphorylbutanoic acid Chemical and Physical Properties

Names and Identifiers

    • 2416235-63-5
    • SCHEMBL2990302
    • 3-Dimethylphosphorylbutanoic acid
    • 3-(dimethylphosphoryl)butanoic acid
    • EN300-7470871
    • Inchi: 1S/C6H13O3P/c1-5(4-6(7)8)10(2,3)9/h5H,4H2,1-3H3,(H,7,8)
    • InChI Key: OZGBQQYQOGADAH-UHFFFAOYSA-N
    • SMILES: P(C)(C)(C(C)CC(=O)O)=O

Computed Properties

  • Exact Mass: 164.06023127g/mol
  • Monoisotopic Mass: 164.06023127g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 3
  • Complexity: 170
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.7
  • Topological Polar Surface Area: 54.4?2

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Additional information on 3-Dimethylphosphorylbutanoic acid

Comprehensive Analysis of 3-Dimethylphosphorylbutanoic Acid (CAS No. 2416235-63-5): Properties, Applications, and Industry Trends

3-Dimethylphosphorylbutanoic acid (CAS No. 2416235-63-5) is an organophosphorus compound gaining attention in pharmaceutical and agrochemical research due to its unique structural and functional properties. This article explores its molecular characteristics, synthesis pathways, and emerging applications while addressing frequently searched queries like "3-Dimethylphosphorylbutanoic acid uses" and "CAS 2416235-63-5 safety data."

The compound features a phosphoryl group (–P=O) bonded to a butanoic acid backbone, with two methyl groups enhancing its lipophilicity. This structure enables versatile reactivity, making it valuable for designing prodrugs or enzyme inhibitors. Researchers often search for "phosphorylated carboxylic acid derivatives" or "P-containing bioactive molecules," reflecting growing interest in its role in drug discovery.

Current synthetic methods for 3-Dimethylphosphorylbutanoic acid involve phosphorylation of 3-hydroxybutanoate derivatives or Michaelis-Arbuzov reactions. Optimized protocols aim to improve yield (>85%) and purity (>98%), addressing lab-scale challenges highlighted in queries like "CAS 2416235-63-5 synthesis protocol." Green chemistry principles are increasingly applied, aligning with trends in sustainable synthesis.

In pharmaceuticals, this compound serves as a precursor for kinase-targeting molecules, correlating with searches for "phosphoryl butanoic acid drug candidates." Its agrochemical potential includes crop protection agents, responding to demand for "eco-friendly phosphorus pesticides." These applications leverage its balanced polarity and metabolic stability.

Analytical characterization employs 31P NMR (δ ~30 ppm) and LC-MS (MW 180.12 g/mol), with HPLC purity assays (>95%) being critical for industrial standards. Such data addresses technical queries like "3-Dimethylphosphorylbutanoic acid spectral data" frequently encountered in quality control workflows.

Regulatory assessments confirm its non-hazardous classification under standard conditions, though proper PPE (gloves, goggles) is recommended during handling. This aligns with searches for "CAS 2416235-63-5 handling precautions" while ensuring compliance with global chemical regulations.

The market for phosphorylated specialty chemicals is projected to grow at 6.8% CAGR (2023-2030), driven by demand in precision agriculture and targeted therapeutics. Strategic partnerships between academic labs and manufacturers are accelerating commercialization, as seen in patent filings for derivatives of 2416235-63-5.

Future research directions include exploring its use in bioconjugation (addressing "protein-phosphoryl linker chemistry" searches) and metal-chelating materials. Continuous process intensification and AI-assisted molecular modeling are expected to further optimize its production and application scope.

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