Cas no 126840-21-9 (1-Bromopentane-d11)

1-Bromopentane-d11 is a deuterated organic compound where eleven hydrogen atoms in 1-bromopentane are replaced by deuterium (D), resulting in a molecular formula of C5D11Br. This isotopic labeling enhances its utility in NMR spectroscopy and mass spectrometry, providing distinct spectral signatures for precise structural analysis. The compound is particularly valuable in mechanistic studies, kinetic isotope effect investigations, and tracer applications due to its high isotopic purity and stability. Its use in synthetic chemistry allows for the tracking of reaction pathways without significant interference from non-deuterated analogs. The product is synthesized under controlled conditions to ensure consistent deuterium enrichment, making it a reliable tool for advanced research applications.
1-Bromopentane-d11 structure
1-Bromopentane-d11 structure
Product Name:1-Bromopentane-d11
CAS No:126840-21-9
MF:C5H11Br
MW:162.112619638443
MDL:MFCD01073969
CID:103324
PubChem ID:10964821
Update Time:2025-06-11

1-Bromopentane-d11 Chemical and Physical Properties

Names and Identifiers

    • Pentane-1,1,1,2,2,3,3,4,4,5,5-d11,5-bromo-
    • 1-BROMOPENTANE-D11
    • AMYL BROMIDE-D11
    • PENTYL BROMIDE-D11
    • D98943
    • 1-bromo(?H??)pentane
    • SCHEMBL13916473
    • 1-bromo-1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentane
    • 126840-21-9
    • 1-Bromopentane-d11, 98 atom % D, 99% (CP)
    • 1-Bromopentane-d11
    • MDL: MFCD01073969
    • Inchi: 1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2
    • InChI Key: YZWKKMVJZFACSU-GILSBCIXSA-N
    • SMILES: BrC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

Computed Properties

  • Exact Mass: 172.14237
  • Monoisotopic Mass: 161.07346g/mol
  • Isotope Atom Count: 11
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 6
  • Rotatable Bond Count: 3
  • Complexity: 19.9
  • 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: 3.4
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • Density: 1.306?g/mL?at 25?°C
  • Melting Point: -95?°C(lit.)
  • Boiling Point: 130?°C(lit.)
  • Flash Point: 32 °C
  • PSA: 0

1-Bromopentane-d11 Security Information

1-Bromopentane-d11 Pricemore >>

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1-Bromopentane-d11 Related Literature

Additional information on 1-Bromopentane-d11

Professional Introduction to 1-Bromopentane-d11 (CAS No. 126840-21-9)

1-Bromopentane-d11, with the chemical formula C5H11Br11, is a deuterated derivative of 1-bromopentane. This compound is widely utilized in the field of organic synthesis and pharmaceutical research due to its unique isotopic properties. The presence of deuterium atoms (D) provides a means to study reaction mechanisms and metabolic pathways with high precision, making it an invaluable tool for chemists and biochemists.

The CAS number 126840-21-9 uniquely identifies this compound in scientific literature and databases, ensuring accurate referencing and procurement. 1-Bromopentane-d11 is particularly useful in NMR spectroscopy, where the deuterated atoms serve as internal standards, enhancing the resolution and sensitivity of spectral analysis. This capability is crucial for elucidating complex molecular structures in drug development and biochemical studies.

In recent years, the application of 1-Bromopentane-d11 has expanded significantly, especially in the realm of drug metabolism studies. Researchers are leveraging its isotopic stability to track the metabolic fate of pharmaceutical compounds in vivo. The compound’s ability to mimic its non-deuterated counterpart while providing distinct spectral signatures allows for detailed kinetic studies. These studies are essential for optimizing drug formulations and predicting potential side effects.

The pharmaceutical industry has also harnessed the potential of 1-Bromopentane-d11 in the synthesis of protease inhibitors and other bioactive molecules. The deuterium labeling technique enhances the longevity of these inhibitors by reducing their susceptibility to enzymatic degradation. This has led to breakthroughs in treating chronic diseases such as HIV and hepatitis C, where prolonged drug efficacy is critical.

Moreover, advancements in green chemistry have seen the adoption of 1-Bromopentane-d11 as a sustainable alternative in synthetic pathways. Traditional bromination reactions often involve hazardous reagents, but the use of deuterated brominated compounds minimizes waste and environmental impact. This aligns with global efforts to promote eco-friendly chemical processes without compromising on yield or purity.

The role of 1-Bromopentane-d11 in material science is equally noteworthy. Its incorporation into polymers and advanced materials enhances thermal stability and chemical resistance. These properties are particularly beneficial in aerospace and automotive industries, where materials are subjected to extreme conditions. The compound’s isotopic nature also aids in tracing defects or degradation points in material structures, facilitating quality control.

In conclusion, 1-Bromopentane-d11 (CAS No. 126840-21-9) stands as a cornerstone in modern chemical research. Its versatility spans from pharmaceutical development to sustainable chemistry, making it indispensable for scientists across disciplines. As research methodologies evolve, the applications of this compound will undoubtedly expand, further solidifying its importance in advancing scientific knowledge and innovation.

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