Cas no 30858-68-5 (Acetonitrile, (cyclopropylamino)-)

(cyclopropylamino)acetonitrile is a versatile organic compound featuring both a nitrile group and a cyclopropylamino moiety, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. Its reactive nitrile group enables further functionalization through hydrolysis, reduction, or nucleophilic addition, while the cyclopropyl ring contributes steric and electronic effects that can enhance biological activity. This compound is particularly useful in the preparation of heterocyclic compounds and active pharmaceutical ingredients (APIs), where the cyclopropyl group often improves metabolic stability and target selectivity. High-purity grades are available for research and industrial applications, ensuring consistent performance in complex synthetic routes. Its stability under standard conditions facilitates handling and storage.
Acetonitrile, (cyclopropylamino)- structure
30858-68-5 structure
Product Name:Acetonitrile, (cyclopropylamino)-
CAS No:30858-68-5
MF:C5H8N2
MW:96.1304206848145
CID:1448149
PubChem ID:23510138
Update Time:2025-07-02

Acetonitrile, (cyclopropylamino)- Chemical and Physical Properties

Names and Identifiers

    • Acetonitrile, (cyclopropylamino)-
    • EN300-53615
    • SY179255
    • AKOS000155703
    • G57866
    • 30858-68-5
    • 2-(cyclopropylamino)acetonitrile
    • CS-0450813
    • Z235643824
    • MFCD09814630
    • N-cyanomethyl-N-cyclopropylamine
    • Inchi: 1S/C5H8N2/c6-3-4-7-5-1-2-5/h5,7H,1-2,4H2
    • InChI Key: FSDQBPDUZVGCQQ-UHFFFAOYSA-N
    • SMILES: N(CC#N)C1CC1

Computed Properties

  • Exact Mass: 96.06884
  • Monoisotopic Mass: 96.068748264g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 2
  • Complexity: 95.9
  • 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: 0.1
  • Topological Polar Surface Area: 35.8?2

Experimental Properties

  • PSA: 35.82

Acetonitrile, (cyclopropylamino)- Pricemore >>

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Additional information on Acetonitrile, (cyclopropylamino)-

Acetonitrile, (cyclopropylamino): A Versatile Intermediate in Modern Chemical Synthesis and Medicinal Chemistry

The compound with the CAS number 30858-68-5, specifically Acetonitrile, (cyclopropylamino), represents a significant advancement in the realm of chemical synthesis and pharmaceutical development. This specialized derivative of acetonitrile has garnered considerable attention due to its unique structural properties and its potential applications in various high-value industries. The presence of the cyclopropylamino group introduces a distinct electronic and steric environment, making it a valuable building block for the creation of complex molecular architectures.

Acetonitrile, (cyclopropylamino), is primarily recognized for its role as an intermediate in the synthesis of fine chemicals and pharmaceuticals. Its utility stems from the combination of the nitrile functional group and the cyclopropylamino moiety, which together offer a balance of reactivity and stability. This balance is particularly advantageous in multi-step synthetic pathways where precise control over reaction conditions is essential. The compound's ability to participate in nucleophilic additions, condensation reactions, and other transformations makes it indispensable in organic synthesis laboratories.

In recent years, there has been a surge in research focused on developing novel therapeutic agents, many of which require complex scaffolds for their efficacy. The (cyclopropylamino) group, when incorporated into drug molecules, can influence both pharmacokinetic and pharmacodynamic properties. For instance, it can enhance metabolic stability by resisting hydrolysis under physiological conditions while also contributing to binding affinity by introducing specific steric interactions. This dual functionality has made compounds like Acetonitrile, (cyclopropylamino) a staple in medicinal chemistry libraries.

One of the most compelling aspects of Acetonitrile, (cyclopropylamino) is its application in the synthesis of bioactive molecules. Researchers have leveraged its structural features to develop inhibitors targeting various biological pathways. For example, studies have demonstrated its utility in creating small-molecule inhibitors for enzymes involved in cancer metabolism. The cyclopropyl ring provides a rigid framework that can mimic natural substrates, while the nitrile group serves as a handle for further functionalization. Such properties are particularly valuable in designing molecules that interact with high specificity.

The compound's significance extends beyond pharmaceuticals into the realm of materials science. Its ability to form stable complexes with metals has led to investigations into its use as a ligand in catalytic systems. These systems are crucial for developing more efficient synthetic routes and for applications in industrial processes. The (cyclopropylamino) group's interaction with transition metals can modulate catalytic activity, offering a means to fine-tune reaction outcomes. This has opened up new avenues for research into green chemistry approaches that minimize waste and energy consumption.

Advances in computational chemistry have further enhanced the understanding of Acetonitrile, (cyclopropylamino)'s reactivity. Molecular modeling studies have provided insights into how the compound behaves under different conditions, allowing researchers to predict and optimize synthetic pathways with greater accuracy. These computational tools are particularly useful for designing experiments that would be otherwise time-consuming or resource-intensive. By integrating experimental data with theoretical calculations, scientists can accelerate the discovery process and identify promising candidates for further development.

The safety profile of Acetonitrile, (cyclopropylamino) is another critical consideration. While acetonitrile itself is well-studied and generally considered safe when handled properly, the introduction of the (cyclopropylamino) group does not significantly alter its toxicity profile. Standard laboratory protocols for working with acetonitrile remain applicable, emphasizing proper ventilation and personal protective equipment. As with any chemical intermediate, adherence to good laboratory practices ensures that researchers can utilize its full potential without compromising safety.

In conclusion, Acetonitrile, (cyclopropylamino) stands as a testament to the ingenuity of modern chemical synthesis. Its unique combination of structural features makes it a versatile tool for researchers across multiple disciplines. Whether it is being used to develop life-saving medications or innovative materials, this compound exemplifies how specialized intermediates can drive progress in science and industry. As research continues to uncover new applications and refine synthetic methodologies, the importance of compounds like Acetonitrile, (cyclopropylamino) will only continue to grow.

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