Cas no 78072-66-9 (Caffeine-13C3)

Caffeine-13C3 is a stable isotope-labeled analog of caffeine, where three carbon atoms are replaced with the 13C isotope. This compound is primarily used as an internal standard in quantitative mass spectrometry and NMR spectroscopy, ensuring high accuracy and precision in analytical measurements. Its isotopic purity and chemical stability make it ideal for pharmacokinetic studies, metabolic research, and forensic analysis. The labeled structure allows for clear differentiation from endogenous caffeine, minimizing interference in complex biological matrices. Caffeine-13C3 is synthesized under stringent conditions to meet rigorous quality standards, providing researchers with a reliable tool for trace-level detection and quantification in various scientific applications.
Caffeine-13C3 structure
Caffeine-13C3 structure
Product Name:Caffeine-13C3
CAS No:78072-66-9
MF:C8H10N4O2
MW:197.168565273285
CID:551460
Update Time:2025-05-20

Caffeine-13C3 Chemical and Physical Properties

Names and Identifiers

    • CAFFEINE (TRIMETHYL-13C3)
    • ***
    • 1,3,7-tri(methyl)purine-2,6-dione
    • CAFFEINE, [TRIMETHYL-13C3]
    • Caffeine-13C3 solution
    • Caffeine-trimethyl-13C3
    • Caffeine-trimethyl-13C3 solution
    • Caffeine-13C3
    • Inchi: 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1
    • InChI Key: RYYVLZVUVIJVGH-VMIGTVKRSA-N
    • SMILES: O=C1C2=C(N=CN2[13CH3])N([13CH3])C(N1[13CH3])=O

Computed Properties

  • Exact Mass: 199.10600
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 0
  • Complexity: 293
  • 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

Experimental Properties

  • Melting Point: 234-236.5?°C (lit.)
  • Flash Point: 11?°C
  • PSA: 56.22000
  • LogP: -1.57210

Caffeine-13C3 Security Information

Caffeine-13C3 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
C080101-5mg
Caffeine-13C3
78072-66-9
5mg
$ 91.00 2023-09-08
TRC
C080101-10mg
Caffeine-13C3
78072-66-9
10mg
$ 138.00 2023-09-08
TRC
C080101-25mg
Caffeine-13C3
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25mg
$ 219.00 2023-09-08
TRC
C080101-50mg
Caffeine-13C3
78072-66-9
50mg
$ 374.00 2023-04-18
TRC
C080101-100mg
Caffeine-13C3
78072-66-9
100mg
$ 626.00 2023-04-18
TRC
C080101-250mg
Caffeine-13C3
78072-66-9
250mg
$ 1229.00 2023-04-18
eNovation Chemicals LLC
Y1236011-50mg
Caffeine-trimethyl-13C3
78072-66-9 99%13C
50mg
$2495 2024-06-07
A2B Chem LLC
AE03809-50mg
Caffeine-trimethyl-13C3
78072-66-9 99%13C
50mg
$1863.00 2024-04-19

Caffeine-13C3 Related Literature

Additional information on Caffeine-13C3

Introduction to Caffeine-13C3 (CAS No. 78072-66-9)

Caffeine, a well-known central nervous system stimulant, is widely recognized for its role in enhancing alertness and reducing fatigue. The isotope-labeled derivative, Caffeine-13C3, is a particularly valuable compound in the field of pharmaceutical research and biochemical studies due to its unique properties. With a CAS number of 78072-66-9, this compound has garnered significant attention for its applications in metabolic studies and as a tracer in drug development.

The use of stable isotopes like carbon-13 in caffeine provides researchers with a powerful tool for tracing metabolic pathways and understanding the pharmacokinetics of caffeine derivatives. The introduction of three carbon-13 atoms into the caffeine molecule enhances its detectability in nuclear magnetic resonance (NMR) spectroscopy, making it an ideal candidate for detailed structural analysis and dynamic studies.

Recent advancements in mass spectrometry techniques have further highlighted the utility of Caffeine-13C3 in identifying and quantifying caffeine metabolites. These techniques allow for high-resolution separation and detection, enabling researchers to gain deeper insights into the metabolic processes involving caffeine. This has been particularly useful in studying the effects of caffeine on different populations, including those with genetic variations that influence caffeine metabolism.

In addition to its applications in metabolic research, Caffeine-13C3 has found use in clinical trials as an internal standard for quantifying caffeine levels in biological samples. This is crucial for ensuring the accuracy of drug dosages and monitoring patient responses to caffeine-based therapies. The compound's stability and high isotopic purity make it an excellent choice for these applications, where precision is paramount.

The pharmaceutical industry has also explored the use of labeled caffeine derivatives like Caffeine-13C3 in the development of new drugs. By incorporating stable isotopes, researchers can design molecules that mimic the behavior of natural caffeine while offering enhanced therapeutic effects or reduced side effects. This approach has led to promising results in the treatment of neurological disorders, where caffeine's stimulatory properties are beneficial but need to be carefully controlled.

Furthermore, the use of Caffeine-13C3 in academic research has contributed to a better understanding of caffeine's role in various biological systems. Studies have shown that labeled caffeine can be used to investigate the interactions between caffeine and other molecules, providing insights into its mechanisms of action. These findings have not only advanced our knowledge of caffeine but also opened new avenues for developing novel therapeutic strategies.

The synthesis of Caffeine-13C3 is another area where significant progress has been made. Advanced chemical methodologies have enabled the production of high-purity labeled caffeine, ensuring that researchers can conduct their experiments with confidence. The availability of this compound has facilitated numerous collaborative projects between academic institutions and pharmaceutical companies, fostering innovation and accelerating the development of new treatments.

In conclusion, Caffeine-13C3 (CAS No. 78072-66-9) is a versatile compound with wide-ranging applications in pharmaceutical research, metabolic studies, and clinical trials. Its unique properties make it an invaluable tool for understanding the complex interactions involving caffeine and its derivatives. As research continues to evolve, the use of labeled compounds like Caffeine-13C3 will undoubtedly play a crucial role in advancing our knowledge and improving therapeutic interventions.

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