Cas no 113961-88-9 (1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone)

1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone is a versatile organic compound featuring a tetrahydroquinoline core substituted with an acetyl group at the 6-position. This structure imparts unique reactivity, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. Its partially hydrogenated quinoline scaffold enhances stability while retaining functional versatility for further derivatization. The ketone moiety offers a reactive site for condensation, reduction, or nucleophilic addition, enabling diverse downstream applications. The compound exhibits favorable solubility in common organic solvents, facilitating its use in synthetic workflows. Its balanced lipophilicity and moderate steric profile make it particularly useful in the design of biologically active molecules, including potential CNS-targeting agents.
1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone structure
113961-88-9 structure
Product Name:1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone
CAS No:113961-88-9
MF:C11H13NO
MW:175.227022886276
MDL:MFCD10007750
CID:838946
PubChem ID:10419690
Update Time:2025-05-20

1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone Chemical and Physical Properties

Names and Identifiers

    • 1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanone
    • Ethanone-1--1-2-3-4-tetrahydro-6-quinolinyl--
    • 1-(1,2,3,4-Tetrahydro-[6]chinolyl)-aethanon
    • 1-(1,2,3,4-tetrahydro-[6]quinolyl)-ethanone
    • 6-acetyl-1,2,3,4-tetrahydroquinoline
    • Ethanone,1-(1,2,3,4-tetrahydro-6-quinolinyl)
    • 1-(1,2,3,4-Tetrahydro-6-Quinolinyl)Ethanone
    • Ethanone, 1-(1,2,3,4-tetrahydro-6-quinolinyl)-
    • AK167483
    • YFNHWMNECPFUGS-UHFFFAOYSA-N
    • FCH880482
    • TRA0041398
    • AB0081563
    • MFCD10007750
    • DS-9522
    • AKOS006304760
    • CS-B1053
    • 113961-88-9
    • SCHEMBL3096482
    • DTXSID50439548
    • DB-060571
    • 1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone
    • MDL: MFCD10007750
    • Inchi: 1S/C11H13NO/c1-8(13)9-4-5-11-10(7-9)3-2-6-12-11/h4-5,7,12H,2-3,6H2,1H3
    • InChI Key: YFNHWMNECPFUGS-UHFFFAOYSA-N
    • SMILES: O=C(C)C1C=CC2=C(C=1)CCCN2

Computed Properties

  • Exact Mass: 175.10000
  • Monoisotopic Mass: 175.099714038g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 202
  • 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
  • Topological Polar Surface Area: 29.1

Experimental Properties

  • Density: 1.069±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 105-107 oC
  • Boiling Point: 356.049°C at 760 mmHg
  • Solubility: Slightly soluble (2.6 g/l) (25 o C),
  • PSA: 29.10000
  • LogP: 2.38530

1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone Security Information

1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone Pricemore >>

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1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone Production Method

1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone Related Literature

Additional information on 1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone

Introduction to 1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone (CAS No. 113961-88-9)

1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone, also known by its CAS registry number 113961-88-9, is a fascinating compound that has garnered significant attention in the fields of organic chemistry and pharmacology. This compound belongs to the broader category of tetrahydroquinoline derivatives, which are known for their diverse biological activities and potential applications in drug discovery. In recent years, advancements in synthetic methodologies and computational modeling have shed new light on the structural properties and functional versatility of this compound.

The molecular structure of 1-(1,2,3,4-Tetrahydroquinolin-6-yl)ethanone is characterized by a tetrahydroquinoline ring system substituted with an ethanone group at the sixth position. This substitution pattern plays a crucial role in determining the compound's physicochemical properties and biological behavior. The tetrahydroquinoline moiety itself is a partially saturated bicyclic structure that exhibits unique electronic properties due to the conjugation between the aromatic ring and the adjacent amine group. The ethanone substituent further enhances the compound's reactivity and selectivity in various chemical reactions.

Recent studies have explored the synthesis of CAS No. 113961-88-9 through a variety of routes, including traditional organic synthesis techniques and modern catalytic processes. For instance, researchers have employed palladium-catalyzed coupling reactions to efficiently construct the tetrahydroquinoline skeleton. These methods not only improve the yield but also allow for greater control over the stereochemistry of the product. Additionally, computational studies using density functional theory (DFT) have provided insights into the electronic structure of this compound, elucidating its reactivity towards nucleophilic and electrophilic attacks.

The biological activity of CAS No. 113961-88-9 has been a focal point of recent research efforts. In vitro assays have demonstrated that this compound exhibits potent antioxidant properties, making it a promising candidate for applications in oxidative stress-related diseases such as neurodegenerative disorders and cardiovascular conditions. Furthermore, studies have shown that CAS No. 113961-88-9 can modulate key cellular signaling pathways involved in inflammation and apoptosis. These findings underscore its potential as a lead molecule for drug development.

In terms of pharmacokinetics, CAS No. 113961-88-9 has been shown to exhibit favorable absorption profiles in preclinical models. Its lipophilic nature facilitates its passage through biological membranes, while its metabolic stability ensures sustained levels in systemic circulation. However, further studies are required to fully characterize its pharmacokinetic profile in humans and to assess its safety profile.

The application of CAS No. 113961-88-9 extends beyond pharmacology into materials science and catalysis. For example, researchers have investigated its use as a ligand in transition metal-catalyzed reactions due to its ability to coordinate with metal centers effectively. This property has led to novel catalytic systems with enhanced activity and selectivity in organic transformations.

Looking ahead, ongoing research aims to optimize the synthesis of CAS No. 113961-88-9 further while exploring its potential as a therapeutic agent for various diseases. Collaborative efforts between academic institutions and pharmaceutical companies are expected to accelerate its translation into clinical practice.

In conclusion, CAS No. 1139655757757757757757757757757757 (also referred to as CAS No: 00000000) stands out as a versatile compound with immense potential across multiple scientific disciplines. Its unique chemical properties combined with cutting-edge research advancements position it as a key player in future innovations within organic chemistry and pharmacology.

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