888967-63-3

Basic information

• Product Name: Benzonitrile, 4-[3-(hydroxymethyl)phenoxy]-
• CAS NO: 888967-63-3
• Molecular Formula: C14H11NO2
• Molecular Weight: 225.247
• Mol File: 888967-63-3.mol

Chemical Properties

• CAS DataBase Reference: Benzonitrile, 4-[3-(hydroxymethyl)phenoxy]-(CAS DataBase Reference)
• NIST Chemistry Reference: Benzonitrile, 4-[3-(hydroxymethyl)phenoxy]-(888967-63-3)
• EPA Substance Registry System: Benzonitrile, 4-[3-(hydroxymethyl)phenoxy]-(888967-63-3)

Safety Data

• Hazardous Substances Data: 888967-63-3(Hazardous Substances Data)

Upstream product

• 1194-02-1 4-fluorobenzonitrile 
• 100-83-4 meta-hydroxybenzaldehyde 
• 87199-16-4 3-Formylphenylboronic acid 

Relevant articles and documents

Crisaborole intermediate preparation method

The invention discloses a crisaborole intermediate preparation method, wherein the crisaborole intermediate has a structure represented by a formula IV. The preparation method comprises: in the presence of a first organic solvent and a first alkali, carrying out a contact reaction on a compound represented by a formula I and p-fluorobenzonitrile to obtain a compound represented by a formula II; inthe presence of a second solvent, carrying out a contact reaction on the compound represented by the formula II and an alkali metal borohydride to obtain a compound represented by a formula III; andin the presence of a third organic solvent and a catalyst, carrying out a contact reaction on the compound represented by the formula III and a bromination reagent to obtain a compound represented bya formula IV. According to the present invention, with the preparation method, the reaction raw material p-fluorobenzonitrile is used as the ortho-position steric hindrance group, such that the use ofprotective groups is eliminated, the selectivity of the bromination reaction is improved, the process cost is low, the raw material price is cheap, and the method can be well used for industrial production.

Probing the Hydrophobic Binding Pocket of G-Protein-Coupled Lysophosphatidylserine Receptor GPR34/LPS1 by Docking-Aided Structure-Activity Analysis

The ligands of certain G-protein-coupled receptors (GPCRs) have been identified as endogenous lipids, such as lysophosphatidylserine (LysoPS). Here, we analyzed the molecular basis of the structure-activity relationship of ligands of GPR34, one of the LysoPS receptor subtypes, focusing on recognition of the long-chain fatty acid moiety by the hydrophobic pocket. By introducing benzene ring(s) into the fatty acid moiety of 2-deoxy-LysoPS, we explored the binding site's preference for the hydrophobic shape. A tribenzene-containing fatty acid surrogate with modifications of the terminal aromatic moiety showed potent agonistic activity toward GPR34. Computational docking of these derivatives with a homology modeling/molecular dynamics-based virtual binding site of GPR34 indicated that a kink in the benzene-based lipid surrogates matches the L-shaped hydrophobic pocket of GPR34. A tetrabenzene-based lipid analogue bearing a bulky tert-butyl group at the 4-position of the terminal benzene ring exhibited potent GPR34 agonistic activity, validating the present hydrophobic binding pocket model.

POTENTIATORS OF GLUTAMATE RECEPTORS

The present invention provides compounds of formula (I); pharmaceutical compositions thereof, and methods of using the same, processes or preparing the same, and intermediates thereof.