structure of 3-((Benzyloxy)methyl)oxetane

3-((Benzyloxy)methyl)oxetane

CAS No.: 1003013-76-0
M. Wt: 178.22800
M. Fa: C11H14O2
InChI Key: KUTKSFHVQSBUNA-UHFFFAOYSA-N
Appearance: Colorless Liquid

Names and Identifiers of 3-((Benzyloxy)methyl)oxetane

CAS Number

1003013-76-0

MDL Number

MFCD20482348

IUPAC Name

3-(phenylmethoxymethyl)oxetane

InChI

InChI=1S/C11H14O2/c1-2-4-10(5-3-1)6-12-7-11-8-13-9-11/h1-5,11H,6-9H2

InChIKey

KUTKSFHVQSBUNA-UHFFFAOYSA-N

Canonical SMILES

C1C(CO1)COCC2=CC=CC=C2

UNSPSC Code

12352100

Physical and chemical properties of 3-((Benzyloxy)methyl)oxetane

Exact Mass

178.09900

LogP

1.84960

Molecular Formula

C11H14O2

Molecular Weight

178.22800

PSA

18.46000

Safety Information of 3-((Benzyloxy)methyl)oxetane

Pictograms

Signal Word

Warning

Safety Data Sheet

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

Applications of 3-((Benzyloxy)methyl)oxetane

3-((Benzyloxy)methyl)oxetane has several applications across different fields:

  • Drug Development: Its unique structural properties make it valuable in drug discovery campaigns as a scaffold for developing new therapeutic agents.
  • Chemical Synthesis: The compound serves as an intermediate in synthesizing more complex organic molecules, leveraging its reactivity for further transformations.
  • Material Science: Due to its specific physical and chemical properties, it may find applications in developing advanced materials with tailored functionalities.

Interaction Studies of 3-((Benzyloxy)methyl)oxetane

Studies investigating the interactions of 3-((Benzyloxy)methyl)oxetane with biological targets have revealed insights into its potential as a therapeutic agent. Key findings include:

  • Binding Affinity: Research has indicated that modifications to the oxetane structure can significantly affect binding affinity to target proteins, suggesting that careful design can enhance therapeutic efficacy.
  • Metabolic Pathways: Understanding how this compound is metabolized by enzymes such as cytochrome P450 and epoxide hydrolase is crucial for predicting its pharmacokinetic behavior and potential drug-drug interactions.

Biological Activity of 3-((Benzyloxy)methyl)oxetane

The biological activity of 3-((Benzyloxy)methyl)oxetane has been explored primarily in the context of medicinal chemistry. Oxetanes, in general, are recognized for their potential as bioisosteres of other functional groups, which can influence pharmacokinetics and binding affinity. For instance:

  • Anticancer Activity: Some studies suggest that oxetanes can mimic certain functionalities found in established anticancer drugs, potentially enhancing their efficacy while reducing side effects.
  • Metabolic Stability: The oxetane structure may offer advantages in terms of metabolic stability compared to other cyclic ethers, leading to improved drug-like properties.

Physical sample testing spectrum (NMR) of 3-((Benzyloxy)methyl)oxetane

Physical sample testing spectrum (NMR) of 3-((Benzyloxy)methyl)oxetane

Retrosynthesis analysis of 3-((Benzyloxy)methyl)oxetane

  • Route#1

    Cas:100-44-7
    Cas:3143-02-0
    Cas:1003013-76-0
  • Route#2

    Cas:100-39-0
    Cas:3143-02-0
    Cas:1003013-76-0