structure of 6-Phenoxynicotinonitrile

6-Phenoxynicotinonitrile

CAS No.: 99902-72-4
M. Wt: 196.20500
M. Fa: C12H8N2O
InChI Key: FBFTWRLLJHLPNJ-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 6-Phenoxynicotinonitrile

CAS Number

99902-72-4

MDL Number

MFCD00205454

IUPAC Name

6-phenoxypyridine-3-carbonitrile

InChI

InChI=1S/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H

InChIKey

FBFTWRLLJHLPNJ-UHFFFAOYSA-N

Canonical SMILES

C1=CC=C(C=C1)OC2=NC=C(C=C2)C#N

UNSPSC Code

12352100

Physical and chemical properties of 6-Phenoxynicotinonitrile

Boiling Point

340.8ºC at 760 mmHg

Density

1.23g/cm3

Exact Mass

196.06400

Flash Point

159.9ºC

Index of Refraction

1.613

LogP

2.74558

Melting Point

81 to 83°C

Molecular Formula

C12H8N2O

Molecular Weight

196.20500

PSA

45.91000

Storage condition

Sealed in dry,Room Temperature

Safety Information of 6-Phenoxynicotinonitrile

Pictograms

Signal Word

Warning

Safety Data Sheet

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

Applications of 6-Phenoxynicotinonitrile

6-Phenoxynicotinonitrile has several notable applications:

  • Pharmaceuticals: Its potential anti-cancer properties make it a candidate for drug development.
  • Organic Synthesis: It serves as an intermediate in synthesizing more complex organic molecules, particularly those containing heterocycles.
  • Research Tool: Used in studies investigating the mechanisms of action of various therapeutic agents.

These applications underscore its significance in both research and industry.

Interaction Studies of 6-Phenoxynicotinonitrile

Interaction studies involving 6-Phenoxynicotinonitrile focus on its binding affinity and activity against specific biological targets. These studies often employ techniques such as:

  • Molecular Docking: To predict how the compound interacts with target proteins.
  • In vitro Assays: To evaluate its cytotoxicity and mechanism of action against different cell lines.
  • Pharmacokinetic Studies: To assess absorption, distribution, metabolism, and excretion properties.

Such studies are crucial for understanding the compound's potential therapeutic effects and safety profile.

Biological Activity of 6-Phenoxynicotinonitrile

6-Phenoxynicotinonitrile has been studied for its biological activities, particularly its potential as an anti-tumor agent. Research indicates that it may exhibit cytotoxic effects against various cancer cell lines. The compound's ability to interact with biological targets makes it a candidate for further investigation in drug development, particularly in targeting pathways involved in cancer proliferation and survival.

Physical sample testing spectrum (NMR) of 6-Phenoxynicotinonitrile

Physical sample testing spectrum (NMR) of 6-Phenoxynicotinonitrile

Retrosynthesis analysis of 6-Phenoxynicotinonitrile

  • Route#1

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    Cas:99902-72-4
  • Route#2

    Cas:59717-96-3
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  • Route#3

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    Cas:99902-72-4