Cas no 1219804-09-7 (1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid)

1,2,2,3,3-Pentadeuteriocyclopropanecarboxylic acid is a deuterium-labeled derivative of cyclopropanecarboxylic acid, where five hydrogen atoms are replaced with deuterium. This isotopic labeling enhances its utility in mechanistic studies, metabolic research, and NMR spectroscopy, providing improved signal resolution and reduced background interference. The compound is particularly valuable in kinetic isotope effect (KIE) investigations due to the distinct vibrational properties of C-D bonds compared to C-H bonds. Its high isotopic purity and stability make it a reliable tool for tracing reaction pathways and analyzing molecular interactions. The cyclopropane ring structure further contributes to its use in studying strained ring systems and their reactivity.
1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid structure
1219804-09-7 structure
Product Name:1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid
CAS No:1219804-09-7
MF:C4H6O2
MW:91.1200499534607
CID:1004004
Update Time:2025-05-21

1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid Chemical and Physical Properties

Names and Identifiers

    • CYCLOPROPANE-D5-CARBOXYLIC ACID
    • 1,2,2,3,3-pentadeuteriocyclopropane-1-carboxylic acid
    • 1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid
    • Inchi: 1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/i1D2,2D2,3D
    • InChI Key: YMGUBTXCNDTFJI-UXXIZXEISA-N
    • SMILES: OC(C1([2H])C([2H])([2H])C1([2H])[2H])=O

Computed Properties

  • Exact Mass: 91.068163160 g/mol
  • Monoisotopic Mass: 91.068163160 g/mol
  • Isotope Atom Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 6
  • Rotatable Bond Count: 1
  • Complexity: 73.6
  • 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
  • Molecular Weight: 91.12
  • XLogP3: 0.6
  • Topological Polar Surface Area: 37.3

1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid Pricemore >>

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Additional information on 1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid

1,2,2,3,3-Pentadeuteriocyclopropanecarboxylic Acid: A Comprehensive Overview

1,2,2,3,3-Pentadeuteriocyclopropanecarboxylic acid (CAS No. 1219804-09-7) is a unique compound that has garnered significant attention in the fields of organic chemistry and materials science. This compound is notable for its deuterated cyclopropane ring structure and its carboxylic acid functional group. The presence of five deuterium atoms in the molecule makes it a valuable tool in various research applications.

The synthesis of 1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid involves a multi-step process that includes the dehydrohalogenation of a suitable precursor followed by deuterium exchange. Recent studies have highlighted the importance of precise control over reaction conditions to ensure high yields and purity of the final product. Researchers have also explored alternative synthetic pathways to improve efficiency and reduce costs.

One of the most promising applications of this compound is in the field of drug development. The deuterated cyclopropane ring provides unique steric and electronic properties that can enhance the pharmacokinetic profile of potential drug candidates. For instance, studies have shown that incorporating deuterium atoms into small molecules can increase their stability and bioavailability.

In addition to its role in pharmaceutical research, 1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid has found applications in materials science. Its carboxylic acid group makes it an ideal candidate for use in polymer synthesis and surface modification. Recent advancements in nanotechnology have further expanded its utility as a building block for creating novel materials with tailored properties.

The stability and reactivity of this compound under various conditions have been extensively studied. Researchers have reported that the deuterated cyclopropane ring exhibits higher thermal stability compared to its non-deuterated counterpart. This property makes it suitable for use in high-temperature applications such as catalysis and energy storage systems.

Moreover, the use of 1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid in analytical chemistry has been explored for its potential as a reference standard in mass spectrometry and nuclear magnetic resonance (NMR) spectroscopy. Its distinct isotopic composition allows for precise calibration and improved accuracy in these techniques.

Looking ahead, ongoing research is focused on optimizing the synthesis of this compound to make it more accessible for industrial applications. Collaborative efforts between academic institutions and private companies are expected to drive innovation and expand the range of uses for 1,2,2,3,3-pentadeuteriocyclopropanecarboxylic acid.

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