Cas no 898784-82-2 (2-Chloro-4-tridecanoylpyridine)

2-Chloro-4-tridecanoylpyridine is a specialized organic compound featuring a pyridine core substituted with a chloro group at the 2-position and a tridecanoyl moiety at the 4-position. This structure imparts unique reactivity, making it valuable as an intermediate in synthetic chemistry, particularly for the development of pharmaceuticals, agrochemicals, and functional materials. The long alkyl chain (tridecanoyl) enhances lipophilicity, which can be advantageous in modulating solubility and bioavailability in drug design. Its chloro group offers a reactive site for further functionalization via cross-coupling or nucleophilic substitution reactions. The compound is typically handled under controlled conditions due to its sensitivity. Suitable for research and industrial applications requiring tailored pyridine derivatives.
2-Chloro-4-tridecanoylpyridine structure
898784-82-2 structure
Product Name:2-Chloro-4-tridecanoylpyridine
CAS No:898784-82-2
MF:C18H28ClNO
MW:309.874024391174
MDL:MFCD07699417
CID:994290
PubChem ID:24723708
Update Time:2025-08-04

2-Chloro-4-tridecanoylpyridine Chemical and Physical Properties

Names and Identifiers

    • 1-(2-chloropyridin-4-yl)tridecan-1-one
    • 2-CHLORO-4-TRIDECANOYLPYRIDINE
    • AKOS016018987
    • 898784-82-2
    • MFCD07699417
    • DTXSID60642142
    • 2-Chloro-4-tridecanoylpyridine
    • MDL: MFCD07699417
    • Inchi: 1S/C18H28ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-17(21)16-13-14-20-18(19)15-16/h13-15H,2-12H2,1H3
    • InChI Key: DWISDODEJRIBLP-UHFFFAOYSA-N
    • SMILES: ClC1C=C(C=CN=1)C(CCCCCCCCCCCC)=O

Computed Properties

  • Exact Mass: 309.18600
  • Monoisotopic Mass: 309.1859422g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 12
  • Complexity: 270
  • 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: 7.2
  • Topological Polar Surface Area: 30?2

Experimental Properties

  • Density: 1.007
  • Boiling Point: 424.5°C at 760 mmHg
  • Flash Point: 210.5°C
  • Refractive Index: 1.498
  • PSA: 29.96000
  • LogP: 6.22870

2-Chloro-4-tridecanoylpyridine Customs Data

  • HS CODE:2933399090
  • Customs Data:

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Additional information on 2-Chloro-4-tridecanoylpyridine

Introduction to 2-Chloro-4-tridecanoylpyridine (CAS No. 898784-82-2)

2-Chloro-4-tridecanoylpyridine, with the chemical formula C14H22ClNO, is a significant compound in the field of pharmaceutical chemistry and organic synthesis. This compound, identified by its CAS number 898784-82-2, has garnered attention due to its versatile applications in the development of novel pharmaceutical agents and synthetic intermediates. The unique structural features of this molecule, particularly the presence of a chloro substituent and a tridecanoyl group attached to a pyridine ring, make it a valuable building block for various chemical reactions and biological assays.

The compound's molecular structure consists of a pyridine core, which is a six-membered aromatic heterocycle containing one nitrogen atom. This nitrogen atom is highly reactive and can participate in various coordination and functionalization reactions. The chloro group at the 2-position enhances the electrophilicity of the pyridine ring, making it susceptible to nucleophilic substitution reactions. Meanwhile, the tridecanoyl group at the 4-position introduces a long hydrocarbon chain, which can influence the compound's solubility, lipophilicity, and overall physicochemical properties.

In recent years, 2-Chloro-4-tridecanoylpyridine has been extensively studied for its potential applications in drug discovery and development. The compound's ability to serve as a precursor for more complex molecules has made it a favorite among medicinal chemists. For instance, it can be used to synthesize derivatives that exhibit inhibitory activity against various biological targets. One notable area of research involves its use in developing kinase inhibitors, which are crucial in treating cancers and inflammatory diseases.

Recent studies have highlighted the compound's role in the synthesis of small-molecule inhibitors targeting protein-protein interactions. These interactions are often involved in critical cellular processes and are considered attractive therapeutic targets. The pyridine moiety in 2-Chloro-4-tridecanoylpyridine can be modified to create specific binding pockets that interact with target proteins, leading to the development of potent and selective inhibitors. For example, modifications at the 3-position of the pyridine ring have been explored to enhance binding affinity and reduce off-target effects.

The tridecanoyl group in this compound also plays a crucial role in modulating its pharmacokinetic properties. By introducing a long hydrophobic chain, the compound can exhibit improved solubility in lipophilic environments, which is essential for drug delivery systems. This feature has been exploited in designing prodrugs and nanocarriers that enhance bioavailability and target specificity. Additionally, the presence of both chloro and acyl groups provides multiple sites for further functionalization, allowing for the creation of diverse chemical libraries for high-throughput screening.

Advances in computational chemistry have further enhanced the utility of 2-Chloro-4-tridecanoylpyridine in drug design. Molecular modeling techniques have been employed to predict how different modifications of this compound can affect its binding affinity and selectivity. These predictions have guided experimental efforts, leading to more efficient synthesis routes and optimized drug candidates. For instance, virtual screening has identified novel derivatives with enhanced potency against specific kinases, paving the way for new therapeutic strategies.

The compound's versatility extends beyond pharmaceutical applications. It has also been explored in materials science, particularly in the development of organic electronic materials. The pyridine ring can act as an electron-withdrawing group, influencing charge transport properties in organic semiconductors. Researchers have incorporated derivatives of 2-Chloro-4-tridecanoylpyridine into organic field-effect transistors (OFETs) to improve their performance metrics such as current density and on/off ratio.

In conclusion, 2-Chloro-4-tridecanoylpyridine (CAS No. 898784-82-2) is a multifaceted compound with significant potential in pharmaceuticals and materials science. Its unique structural features enable diverse chemical modifications, making it a valuable intermediate in drug discovery and synthesis. As research continues to uncover new applications for this compound, its importance in advancing scientific knowledge and technological innovation is likely to grow further.

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