Cas no 1076-07-9 (Phenylacetic-α,α-d2 Acid)

Phenylacetic-α,α-d2 Acid is a deuterated derivative of phenylacetic acid, where the hydrogen atoms at the α-position are replaced with deuterium (D). This isotopic labeling enhances the compound's utility in mechanistic studies, metabolic research, and NMR spectroscopy, where deuterium's distinct nuclear properties provide clearer spectral resolution. The incorporation of deuterium also reduces metabolic degradation rates, making it valuable for pharmacokinetic and tracer studies. Its high isotopic purity and chemical stability ensure reliable performance in synthetic and analytical applications. This compound is particularly useful in pharmaceutical and biochemical research for investigating reaction pathways and isotope effects.
Phenylacetic-α,α-d2 Acid structure
Phenylacetic-α,α-d2 Acid structure
Product Name:Phenylacetic-α,α-d2 Acid
CAS No:1076-07-9
MF:C8H8O2
MW:138.160245895386
CID:138871
PubChem ID:12198007
Update Time:2025-10-29

Phenylacetic-α,α-d2 Acid Chemical and Physical Properties

Names and Identifiers

    • Benzeneacetic-d<sub>2</sub> acid
    • PHENYLACETIC-2,2-D2 ACID
    • < 2,2-D2> Phenylessigsaeure
    • 338982_ALDRICH
    • A-d2
    • I14-40977
    • phenyl< 2,2-(2)H2> acetic acid
    • Phenylacetic acid-
    • phenylacetic acid-α,α-d2
    • PHENYLACETIC-ALPHA,ALPHA-D2 ACID
    • AKOS015914427
    • Phenylacetic acid-alpha,alpha-d2, 98 atom % D
    • Phenylacetic acid-alpha,alpha-d2
    • J-001914
    • Phenylacetic acid- alpha , alpha -d2
    • 2-PHENYLACETIC-2,2-D2 ACID
    • Benzeneacetic-d2 acid
    • 1076-07-9
    • DTXSID10480051
    • AT39255
    • 2,2-dideuterio-2-phenylacetic acid
    • SCHEMBL1551612
    • Phenylacetic-α,α-d2 Acid
    • Inchi: 1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i6D2
    • InChI Key: WLJVXDMOQOGPHL-NCYHJHSESA-N
    • SMILES: OC(C([2H])([2H])C1C=CC=CC=1)=O

Computed Properties

  • Exact Mass: 140.07752
  • Monoisotopic Mass: 138.064982986g/mol
  • Isotope Atom Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 2
  • Complexity: 114
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Color/Form: Not determined
  • Melting Point: 76-78?°C(lit.)
  • PSA: 37.3
  • Solubility: Not determined

Phenylacetic-α,α-d2 Acid Security Information

  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: 26-36
  • Hazardous Material Identification: Xi
  • Risk Phrases:R36/37/38

Phenylacetic-α,α-d2 Acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
P319181-10mg
Phenylacetic-α,α-d2 Acid
1076-07-9
10mg
45.00 2021-07-20
TRC
P319181-50mg
Phenylacetic-α,α-d2 Acid
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50mg
90.00 2021-07-20
TRC
P319181-100mg
Phenylacetic-α,α-d2 Acid
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100mg
130.00 2021-07-20

Additional information on Phenylacetic-α,α-d2 Acid

Recent Advances in the Application of Phenylacetic-α,α-d2 Acid (CAS: 1076-07-9) in Chemical Biology and Pharmaceutical Research

Phenylacetic-α,α-d2 Acid (CAS: 1076-07-9), a deuterium-labeled derivative of phenylacetic acid, has garnered significant attention in recent chemical biology and pharmaceutical research due to its unique isotopic properties and versatile applications. This compound, characterized by the substitution of two hydrogen atoms with deuterium at the alpha position, serves as a critical tool in metabolic studies, drug development, and analytical chemistry. Recent studies have highlighted its role in enhancing the precision of pharmacokinetic analyses and improving the stability of pharmaceutical compounds.

One of the most notable applications of Phenylacetic-α,α-d2 Acid is in the field of isotope labeling for mass spectrometry-based metabolomics. A 2023 study published in the Journal of Analytical Chemistry demonstrated its efficacy as an internal standard for quantifying phenylacetic acid levels in biological samples. The deuterium labeling minimizes interference from endogenous compounds, thereby improving the accuracy and reproducibility of measurements. This advancement is particularly relevant for research on metabolic disorders such as phenylketonuria (PKU), where precise quantification of phenylacetic acid is crucial.

In drug development, Phenylacetic-α,α-d2 Acid has been employed to investigate the metabolic pathways of phenylacetate-based therapeutics. A recent preclinical study (2024) in Drug Metabolism and Disposition utilized this compound to trace the biotransformation of phenylacetate prodrugs in liver microsomes. The deuterium labeling allowed researchers to distinguish between endogenous and exogenous phenylacetate, providing insights into drug metabolism kinetics and potential drug-drug interactions. This approach has implications for optimizing the dosing regimens of phenylacetate-based drugs used in urea cycle disorders.

The synthetic utility of Phenylacetic-α,α-d2 Acid has also been explored in the context of green chemistry. A 2024 report in ACS Sustainable Chemistry & Engineering described a novel, solvent-free method for its synthesis using deuterium oxide as the deuterium source. This environmentally friendly protocol achieved a 95% isotopic purity while reducing waste generation compared to traditional methods. Such innovations are critical for scaling up production while maintaining cost-effectiveness and sustainability.

Emerging research has also investigated the potential of Phenylacetic-α,α-d2 Acid in neuroscience applications. A groundbreaking 2023 study in Neurochemical Research demonstrated its utility in tracking the blood-brain barrier penetration of phenylacetate derivatives. The deuterium labeling enabled precise measurement of compound distribution in neural tissues, offering new avenues for developing neuroprotective agents. This finding is particularly significant for neurodegenerative disease research, where phenylacetate derivatives show promise as potential therapeutics.

Quality control and regulatory aspects of Phenylacetic-α,α-d2 Acid have also seen recent advancements. The United States Pharmacopeia (USP) issued new guidelines in 2024 for the characterization of deuterated compounds, with specific references to this chemical. These standards emphasize the importance of isotopic purity assessment using advanced techniques such as NMR spectroscopy and high-resolution mass spectrometry, ensuring the reliability of research findings and pharmaceutical applications.

Looking forward, the unique properties of Phenylacetic-α,α-d2 Acid position it as a valuable asset in personalized medicine approaches. Ongoing clinical trials are exploring its use as a biomarker for monitoring patient response to phenylbutyrate therapy in urea cycle disorders. Additionally, its application in stable isotope probing techniques continues to expand, with potential uses in microbiome research and environmental toxicology studies. As analytical technologies advance, the demand for high-quality deuterated standards like Phenylacetic-α,α-d2 Acid is expected to grow significantly in both academic and industrial settings.

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