Cas no 220621-39-6 (Simazine-d10)

Simazine-d10 is a deuterated analog of the herbicide simazine, where ten hydrogen atoms are replaced with deuterium. This isotopically labeled compound is primarily used as an internal standard in analytical chemistry, particularly in LC-MS and GC-MS applications, to ensure accurate quantification and minimize matrix effects. Its high isotopic purity (>98%) and chemical stability make it a reliable reference material for environmental and agricultural research, including studies on pesticide degradation, residue analysis, and metabolic pathways. The use of Simazine-d10 enhances method precision by correcting for variability during sample preparation and instrumental analysis, thereby improving data reproducibility in complex matrices.
Simazine-d10 structure
Simazine-d10 structure
Product Name:Simazine-d10
CAS No:220621-39-6
MF:C7H12ClN5
MW:211.718296051025
CID:243981
PubChem ID:329754782
Update Time:2025-06-25

Simazine-d10 Chemical and Physical Properties

Names and Identifiers

    • 1,3,5-Triazine-2,4-diamine,6-chloro-N,N'-di(ethyl-d5)- (9CI)
    • SIMAZINE D10
    • Simazine-d10
    • SIMAZINE-D10 (DIETHYL-D10)
    • Simazine-d10 (diethyl-d10)100μg
    • HY-B2046S
    • 2,4-Bis(pentadeuteroethylamino)-6-chloro-1,3,5-triazine
    • 220621-39-6
    • AKOS030241796
    • CS-0311666
    • 6-chloro-N2,N4-bis[(1,1,2,2,2-?H?)ethyl]-1,3,5-triazine-2,4-diamine
    • J-014457
    • VIA62139
    • Simazine-d10, PESTANAL(R), analytical standard
    • 6-chloro-2-N, 4-N-bis(1, 1, 2, 2, 2-pentadeuterioethyl)-1, 3, 5-triazine-2, 4-diamine
    • Simazine D10 100 microg/mL in Acetone
    • DTXSID60583581
    • F91308
    • 6-chloro-2-N,4-N-bis(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine
    • MDL: MFCD01632307
    • Inchi: 1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/i1D3,2D3,3D2,4D2
    • InChI Key: ODCWYMIRDDJXKW-MWUKXHIBSA-N
    • SMILES: ClC1=NC(=NC(=N1)NC([2H])([2H])C([2H])([2H])[2H])NC([2H])([2H])C([2H])([2H])[2H]

Computed Properties

  • Exact Mass: 211.1408906g/mol
  • Monoisotopic Mass: 211.1408906g/mol
  • Isotope Atom Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 131
  • 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
  • XLogP3: 2.2
  • Topological Polar Surface Area: 62.7?2

Experimental Properties

  • Color/Form: NA
  • Density: 1.3±0.1 g/cm3
  • Melting Point: Not available
  • Boiling Point: 365.8±25.0 °C at 760 mmHg
  • Flash Point: 163.3±22.2 °C

Simazine-d10 Security Information

  • Symbol: GHS08 GHS09
  • Signal Word:Warning
  • Hazard Statement: H351-H410
  • Warning Statement: P273-P281-P501
  • Hazardous Material transportation number:UN 2811 6.1/PG 3
  • WGK Germany:3
  • Hazard Category Code: 40-50/53
  • Safety Instruction: 36/37-46-60-61
  • Hazardous Material Identification: Xn N
  • Risk Phrases:40-50/53
  • Storage Condition:Storage at -4 ℃ (6-12weeks), long storage period at -20 ℃ (1-2years), transport at 0 ℃

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Simazine-d10 Related Literature

Additional information on Simazine-d10

Professional Introduction to Simazine-d10 (CAS No: 220621-39-6)

Simazine-d10, a deuterated derivative of the well-known herbicide Simazine, is a compound of significant interest in the field of environmental chemistry and pharmaceutical research. With the CAS number 220621-39-6, this isotope-labeled compound finds applications in various scientific domains, particularly in analytical chemistry and metabolic studies. The introduction of deuterium atoms into the molecular structure not only enhances the compound's stability but also aids in tracing metabolic pathways and understanding environmental degradation processes.

The primary use of Simazine-d10 lies in its role as an internal standard in mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy. These analytical techniques are pivotal in the identification and quantification of organic compounds, making Simazine-d10 an invaluable tool for researchers. Its deuterated form allows for better resolution and sensitivity, which is crucial when dealing with complex mixtures and trace analysis.

In recent years, the study of herbicides and their environmental impact has gained considerable attention. Simazine, a triazine-class herbicide, has been widely used to control aquatic weeds and certain types of grasses in agricultural settings. However, its persistence in the environment has raised concerns about long-term ecological effects. The use of Simazine-d10 as a labeled compound helps scientists monitor the degradation process and assess the potential risks associated with its application.

The chemical structure of Simazine-d10 consists of a benzene ring substituted with amine and chlorine atoms, with deuterium atoms incorporated at specific positions. This modification does not alter the herbicidal properties of the parent compound but provides a distinct isotopic signature that can be easily detected using advanced analytical methods. Such isotopic labeling is a cornerstone technique in modern chemistry, enabling precise tracking of chemical transformations.

One of the most compelling applications of Simazine-d10 is in pharmaceutical research. Isotope-labeled compounds are frequently employed to study drug metabolism and pharmacokinetics. By tracking the movement of deuterium atoms within biological systems, researchers can gain insights into how drugs are processed by the body. This information is critical for optimizing drug formulations and predicting potential side effects.

The latest research in this field has demonstrated that Simazine-d10 can be used to investigate the interactions between herbicides and microbial communities in soil ecosystems. Microorganisms play a crucial role in breaking down organic compounds, including herbicides like Simazine. By using labeled versions of these compounds, scientists can better understand the microbial pathways involved in their degradation, which is essential for developing sustainable agricultural practices.

In addition to environmental and pharmaceutical applications, Simazine-d10 has found utility in forensic chemistry. The unique isotopic signature of this compound makes it an excellent reference standard for identifying trace amounts of Simazine in various matrices, such as water samples or soil extracts. This capability is particularly valuable in cases where illegal herbicide use is suspected, as it provides a reliable means of detection.

The synthesis of Simazine-d10 presents unique challenges due to the need for precise isotopic labeling. Advanced chemical techniques, such as deuterium exchange reactions and isotopic enrichment methods, are employed to achieve the desired molecular structure. These synthetic strategies require meticulous planning and execution to ensure high yields and purity levels, which are critical for scientific applications.

The regulatory landscape surrounding herbicides like Simazine continues to evolve, with increasing emphasis on environmental safety and sustainability. The use of isotopically labeled compounds like Simazine-d10 supports these efforts by providing tools for comprehensive risk assessment. By enabling detailed studies on herbicide behavior in ecosystems, these labeled compounds contribute to informed decision-making regarding their use in agriculture and other industries.

In conclusion, Simazine-d10 (CAS No: 220621-39-6) is a multifaceted compound with significant applications across multiple scientific disciplines. Its role as an internal standard in analytical chemistry, its utility in studying environmental degradation processes, its importance in pharmaceutical research, and its potential use in forensic investigations underscore its value as a research tool. As scientific understanding advances, the applications of such isotopically labeled compounds will likely continue to expand, further enhancing our ability to address complex chemical challenges.

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