structure of 1-(1H-Indazol-5-yl)ethanone

1-(1H-Indazol-5-yl)ethanone

CAS No.: 1001906-63-3
M. Wt: 160.17300
M. Fa: C9H8N2O
InChI Key: WYLOAPVBIBQLJT-UHFFFAOYSA-N
Appearance: Pale-yellow Solid

Names and Identifiers of 1-(1H-Indazol-5-yl)ethanone

CAS Number

1001906-63-3

EC Number

841-728-6

MDL Number

MFCD11869763

IUPAC Name

1-(1H-indazol-5-yl)ethanone

InChI

InChI=1S/C9H8N2O/c1-6(12)7-2-3-9-8(4-7)5-10-11-9/h2-5H,1H3,(H,10,11)

InChIKey

WYLOAPVBIBQLJT-UHFFFAOYSA-N

Canonical SMILES

CC(=O)C1=CC2=C(C=C1)NN=C2

UNSPSC Code

12352100

Physical and chemical properties of 1-(1H-Indazol-5-yl)ethanone

Acidity coefficient

12.77±0.40(Predicted)

Boiling Point

348.8ºC at 760 mmHg

Density

1.264 g/cm3

Exact Mass

160.06400

Flash Point

168.8ºC

LogP

1.76550

Molecular Formula

C9H8N2O

Molecular Weight

160.17300

PSA

45.75000

Storage condition

Sealed in dry,Room Temperature

Safety Information of 1-(1H-Indazol-5-yl)ethanone

Pictograms

Signal Word

Warning

Safety Data Sheet

Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1-(1H-Indazol-5-yl)ethanone

1-(1H-Indazol-5-yl)ethanone finds applications primarily in medicinal chemistry as a precursor for synthesizing various bioactive compounds. Its derivatives are investigated for their potential therapeutic effects against cancer, inflammation, and microbial infections. The unique structural features of this compound allow for modifications that can enhance its biological activity and selectivity.

Interaction Studies of 1-(1H-Indazol-5-yl)ethanone

Interaction studies involving 1-(1H-Indazol-5-yl)ethanone often focus on its binding affinity to biological targets such as enzymes or receptors. For example, computational docking studies have shown that certain derivatives can effectively bind to target proteins involved in disease pathways, demonstrating potential inhibitory effects. These studies utilize techniques like molecular dynamics simulations and binding energy calculations to predict interaction strength and specificity.

Biological Activity of 1-(1H-Indazol-5-yl)ethanone

The biological activity of 1-(1H-Indazol-5-yl)ethanone and its derivatives has been explored in several studies. Indazole derivatives are known for their diverse pharmacological properties, including anti-inflammatory, anti-tumor, and antimicrobial activities. Specifically, compounds containing the indazole structure have shown promise in inhibiting key enzymes such as monoamine oxidase B and nitric oxide synthase, making them relevant in the treatment of neurological disorders.

Physical sample testing spectrum (NMR) of 1-(1H-Indazol-5-yl)ethanone

Physical sample testing spectrum (NMR) of 1-(1H-Indazol-5-yl)ethanone

Retrosynthesis analysis of 1-(1H-Indazol-5-yl)ethanone

  • Route#1

    Cas:61700-61-6
    Cas:1001906-63-3
  • Route#2

    Cas:1093306-90-1
    Cas:676-58-4
    Cas:1001906-63-3
  • Route#3

    Cas:877264-73-8
    Cas:1001906-63-3