Cas no 58888-84-9 (3-Hydroxy Valproic Acid (Mixture of Diastereomers))

3-Hydroxy Valproic Acid (Mixture of Diastereomers) is a key metabolite of valproic acid, a widely studied anticonvulsant and mood-stabilizing agent. This compound is primarily used in pharmacokinetic and metabolic research to elucidate the biotransformation pathways of valproic acid. The mixture of diastereomers provides a representative profile of the natural metabolic process, making it valuable for analytical and comparative studies. Its well-characterized structure and high purity ensure reliability in experimental applications, including LC-MS, NMR, and enzymatic assays. Researchers utilize this metabolite to investigate drug interactions, metabolic stability, and potential therapeutic or toxicological effects, contributing to a deeper understanding of valproic acid's pharmacological behavior.
3-Hydroxy Valproic Acid (Mixture of Diastereomers) structure
58888-84-9 structure
Product Name:3-Hydroxy Valproic Acid (Mixture of Diastereomers)
CAS No:58888-84-9
MF:C8H16O3
MW:160.210843086243
CID:376731
PubChem ID:134459
Update Time:2025-08-05

3-Hydroxy Valproic Acid (Mixture of Diastereomers) Chemical and Physical Properties

Names and Identifiers

    • Pentanoic acid,3-hydroxy-2-propyl-
    • 3-Hydroxy Valproic Acid (Mixture of Diastereomers)
    • 3-HYDROXY VALPROIC ACID
    • 3-Hydroxy Valproic Acid (Mixture of Diastereomers)
    • 3-hydroxy-2-propylpentanoic acid
    • 3-Hydroxy-2-propylvaleric acid
    • 3-OH-VPA
    • 2-Propyl-3-hydroxyvaleric acid
    • 2-n-Propyl-3-hydroxypentanoic acid
    • 3-Hydroxyvalproic acid
    • AKOS006272875
    • 58888-84-9
    • CHEMBL3706502
    • CHEBI:80637
    • Q27149684
    • 3-Hydroxy-valproic acid
    • 2-PROPYL-3-HYDROXYPENTANOICACID
    • DTXSID10974384
    • SCHEMBL1000793
    • FT-0670213
    • UNII-CW51396YVP
    • 3-Hydroxy-2-propylpentanoicacid
    • NS00001151
    • PD053751
    • LMFA01050494
    • Pentanoic acid, 3-hydroxy-2-propyl-
    • CW51396YVP
    • EN300-1296842
    • 2-Propyl-3-hydroxypentanoic acid
    • MDL: MFCD00869521
    • Inchi: 1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)
    • InChI Key: LLPFTSMZBSRZDV-UHFFFAOYSA-N
    • SMILES: OC(CC)C(C(=O)O)CCC

Computed Properties

  • Exact Mass: 160.11000
  • Monoisotopic Mass: 160.11
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 5
  • Complexity: 123
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 57.5A^2
  • XLogP3: 1.5

Experimental Properties

  • Density: 1.043±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 280.7±23.0 °C at 760 mmHg
  • Flash Point: 137.8±19.1 °C
  • Refractive Index: 1.461
  • Solubility: Slightly soluble (24 g/l) (25 o C),
  • PSA: 57.53000
  • LogP: 1.25820
  • Vapor Pressure: 0.0±1.3 mmHg at 25°C

3-Hydroxy Valproic Acid (Mixture of Diastereomers) Security Information

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Additional information on 3-Hydroxy Valproic Acid (Mixture of Diastereomers)

3-Hydroxy Valproic Acid (Mixture of Diastereomers)

The compound with CAS No. 58888-84-9, commonly referred to as 3-Hydroxy Valproic Acid (Mixture of Diastereomers), is a significant molecule in the field of organic chemistry and pharmacology. This compound is a derivative of valproic acid, which is well-known for its role in the treatment of epilepsy and bipolar disorder. The addition of a hydroxyl group at the third carbon position introduces unique chemical and biological properties, making it an interesting subject for research and development.

3-Hydroxy Valproic Acid exists as a mixture of diastereomers, which are stereoisomers that are not mirror images of each other. The presence of multiple stereocenters in the molecule contributes to its complexity and diversity in terms of physical and chemical properties. This stereochemical variation is crucial in determining the compound's activity and selectivity in biological systems. Recent studies have highlighted the importance of stereochemistry in drug design, emphasizing the need for precise control over the stereochemical composition of such compounds.

The synthesis of 3-Hydroxy Valproic Acid involves a series of carefully designed reactions, often utilizing advanced techniques such as asymmetric catalysis or enzymatic methods to achieve high enantioselectivity. Researchers have explored various routes to optimize the yield and purity of the compound, particularly focusing on scalable methods suitable for industrial production. These advancements have significantly contributed to the feasibility of using this compound in preclinical and clinical studies.

One of the most promising applications of 3-Hydroxy Valproic Acid lies in its potential as a precursor for more complex molecules with therapeutic potential. By modifying its structure, scientists can generate derivatives that target specific biological pathways or receptors. For instance, recent research has demonstrated that certain derivatives exhibit enhanced activity against neurodegenerative diseases such as Alzheimer's disease and Parkinson's disease. These findings underscore the versatility of 3-Hydroxy Valproic Acid as a starting material for drug discovery.

In addition to its role in drug development, 3-Hydroxy Valproic Acid has shown potential in other areas such as agrochemicals and materials science. Its ability to interact with various biological systems makes it a valuable tool for understanding fundamental biochemical processes. Moreover, the compound's stability under different conditions has been extensively studied, providing insights into its suitability for diverse applications.

Recent advancements in analytical techniques have enabled researchers to gain deeper insights into the structural and functional properties of 3-Hydroxy Valproic Acid. Techniques such as nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), and X-ray crystallography have been instrumental in characterizing the compound's stereochemistry and conformational dynamics. These studies have not only improved our understanding of the molecule but also paved the way for more precise synthesis and application strategies.

Furthermore, computational modeling has played a pivotal role in predicting the behavior of 3-Hydroxy Valproic Acid in different environments. By employing molecular docking and dynamics simulations, researchers can anticipate how this compound interacts with target proteins or enzymes. Such computational approaches have significantly accelerated the drug discovery process by reducing the need for extensive experimental trials.

In conclusion, 3-Hydroxy Valproic Acid (Mixture of Diastereomers) is a versatile and intriguing compound with wide-ranging applications across various scientific disciplines. Its unique chemical properties, coupled with advancements in synthesis and characterization techniques, position it as a valuable asset in both academic research and industrial development. As ongoing studies continue to unravel its full potential, this compound is poised to make significant contributions to fields such as medicine, agriculture, and materials science.

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