structure of 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetaldehyde

2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetaldehyde

CAS No.: 1000771-62-9
M. Wt: 191.18300
M. Fa: C10H9NO3
InChI Key: UOOVJUTYTFJOCH-UHFFFAOYSA-N

Names and Identifiers of 1000771-62-9

CAS Number

1000771-62-9

MDL Number

MFCD08704592

IUPAC Name

2-(3-oxo-1,4-benzoxazin-4-yl)acetaldehyde

InChI

InChI=1S/C10H9NO3/c12-6-5-11-8-3-1-2-4-9(8)14-7-10(11)13/h1-4,6H,5,7H2

InChIKey

UOOVJUTYTFJOCH-UHFFFAOYSA-N

Canonical SMILES

C1C(=O)N(C2=CC=CC=C2O1)CC=O

UNSPSC Code

12352100

Physical and chemical properties of 1000771-62-9

Exact Mass

191.05800

H Bond Acceptors

3

H Bond Donors

0

LogP

0.67590

Molecular Formula

C10H9NO3

Molecular Weight

191.18300

PSA

46.61000

Safety Information of 1000771-62-9

Pictograms

Signal Word

 Warning

Safety Data Sheet
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Applications of 1000771-62-9

The applications of 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetaldehyde are diverse:

  • Pharmaceutical Development: Due to its biological activities, it serves as a scaffold for designing new anticancer and antimicrobial agents.
  • Material Science: Benzoxazines are also explored in polymer chemistry due to their potential as precursors for thermosetting resins.

Interaction Studies of 1000771-62-9

Interaction studies involving 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetaldehyde typically focus on its binding affinity with biological targets:

  • Enzyme Inhibition Studies: Research may involve evaluating its ability to inhibit specific enzymes related to cancer progression or microbial growth.
  • Molecular Docking Simulations: Computational studies help predict how this compound interacts at the molecular level with various biological macromolecules.

Biological Activity of 1000771-62-9

Benzoxazine derivatives, including 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetaldehyde, exhibit a wide range of biological activities:

  • Anticancer Properties: Some studies have shown that benzoxazine derivatives can inhibit cancer cell proliferation and induce apoptosis in various cancer cell lines.
  • Antimicrobial Activity: These compounds often demonstrate antibacterial and antifungal properties, making them potential candidates for developing new antimicrobial agents.
  • Anti-inflammatory Effects: Certain benzoxazine derivatives have been reported to possess anti-inflammatory activities, contributing to their therapeutic potential in treating inflammatory diseases.