structure of 5-(3,5-Dimethoxyphenyl)-3-oxopentanenitrile

5-(3,5-Dimethoxyphenyl)-3-oxopentanenitrile

CAS No.: 1000895-54-4
M. Wt: 233.26300
M. Fa: C13H15NO3
InChI Key: KPKKZOWRRVLKFS-UHFFFAOYSA-N

Names and Identifiers of 1000895-54-4

CAS Number

1000895-54-4

MDL Number

MFCD22199282

IUPAC Name

5-(3,5-dimethoxyphenyl)-3-oxopentanenitrile

InChI

InChI=1S/C13H15NO3/c1-16-12-7-10(8-13(9-12)17-2)3-4-11(15)5-6-14/h7-9H,3-5H2,1-2H3

InChIKey

KPKKZOWRRVLKFS-UHFFFAOYSA-N

Canonical SMILES

COC1=CC(=CC(=C1)CCC(=O)CC#N)OC

UNSPSC Code

12352100

Physical and chemical properties of 1000895-54-4

Acidity coefficient

9.76±0.10(Predicted)

Boiling Point

374.2±32.0 °C(Predicted)

Density

1.109±0.06 g/cm3(Predicted)

Exact Mass

233.10500

H Bond Acceptors

4

H Bond Donors

0

LogP

2.11918

Molecular Formula

C13H15NO3

Molecular Weight

233.26300

PSA

59.32000

Storage condition

2-8°C

Safety Information of 1000895-54-4

Pictograms

Signal Word

 Warning

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

Applications of 1000895-54-4

5-(3,5-Dimethoxyphenyl)-3-oxopentanenitrile has potential applications in various fields:

  • Pharmaceuticals: Due to its structural characteristics, it may serve as a lead compound for developing new drugs targeting inflammation or cancer.
  • Chemical Research: It can be utilized as an intermediate in organic synthesis for creating more complex molecules.
  • Material Science: Its unique properties might also find applications in developing novel materials with specific functionalities.

Interaction Studies of 1000895-54-4

Interaction studies involving 5-(3,5-Dimethoxyphenyl)-3-oxopentanenitrile could focus on:

  • Protein Binding: Understanding how this compound interacts with biological macromolecules could provide insights into its mechanism of action.
  • Enzyme Inhibition: Evaluating its potential as an enzyme inhibitor could reveal therapeutic applications in metabolic disorders or diseases driven by specific enzymes.
  • Cellular Studies: Investigating cellular uptake and bioactivity in various cell lines would help elucidate its pharmacokinetic properties.