216959-91-0

Basic information

• Product Name: 4-(Pyrimidin-5-yl)benzoic acid
• Synonyms: 4-(5-PYRIMIDINYL)BENZOIC ACID;4-PYRIMIDIN-5-YL-BENZOIC ACID;AKOS BAR-0646;4-Pyrimidin-5-yl-benzoicacid95%;4-(2-(Methylthio)pyrimidin-5-yl)benzoic acid;4-(2,4-Dimethoxypyrimidin-5-yl)benzoic acid;4-(2-Chloropyrimidin-5-yl)benzoic acid;4-(2-Methoxypyrimidin-5-yl)benzoic acid
• CAS NO: 216959-91-0
• Molecular Formula: C₁₁H₈N₂O₂
• Molecular Weight: 200.19
• Mol File: 216959-91-0.mol
• Article Data: 11

Chemical Properties

• Melting Point: 316-317 ºC
• Boiling Point: 419.5 °C at 760 mmHg
• Flash Point: 207.5 °C
• Appearance: /
• Density: 1.303 g/cm³
• Vapor Pressure: 8.69E-08mmHg at 25°C
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 3.81±0.10(Predicted)
• CAS DataBase Reference: 4-(Pyrimidin-5-yl)benzoic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(Pyrimidin-5-yl)benzoic acid(216959-91-0)
• EPA Substance Registry System: 4-(Pyrimidin-5-yl)benzoic acid(216959-91-0)

Safety Data

• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 22-26-36/37/39
• Hazardous Substances Data: 216959-91-0(Hazardous Substances Data)

Usage

General Description

4-(Pyrimidin-5-yl)benzoic acid is a chemical compound with the molecular formula C12H8N2O2. It consists of a pyrimidine ring and a benzoic acid moiety. 4-(Pyrimidin-5-yl)benzoic acid has potential applications in pharmaceuticals and organic synthesis due to its unique structure and reactivity. It could be used as a building block for the synthesis of various pharmaceutical drugs and organic compounds. Its properties and potential uses make it an interesting target for further research and development in the field of medicinal chemistry and chemical synthesis.

InChI:InChI=1/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)/p-1

Upstream product

• 4595-59-9 5-bromopyrimidine 
• 14047-29-1 4-carboxyphenylboronic acid 
• 198084-12-7 4-(pyrimidin-5-yl)benzaldehyde 
• 87199-17-5 4-formylphenylboronic acid, 
• 82525-18-6 4-(pyrimidin-5-yl)benzoic acid ethyl ester 
• 619-42-1 4-methoxycarbonylphenyl bromide 
• 109299-78-7 pyrimidine 5-boronic acid 
• 586-76-5 4-Bromobenzoic acid 

Downstream Products

• 1354353-53-9 N-(3-fluoro-4-(2-methylpyridin-4-yl)benzyl)-4-(pyrimidin-5-yl)benzamide 
• 1441811-05-7 C₄₁H₄₀N₄O₅ 

Relevant articles and documents

Supramolecular Isomers of Metal-Organic Frameworks Derived from a Partially Flexible Ligand with Distinct Binding Motifs

Three novel metal-organic frameworks (MOFs) were isolated upon reacting heterofunctional ligand 4-(pyrimidin-5-yl)benzoic acid (4,5-pmbc) with mixed valence Cu(I,II) under solvothermal conditions. X-ray crystal structural analysis reveals that the first c

KDM1A INHIBITORS FOR THE TREATMENT OF DISEASE

Disclosed herein are new compounds and compositions and their application as pharmaceuticals for the treatment of diseases. Methods of inhibition of KDM1A, methods of increasing gamma globin gene expression, and methods to induce differentiation of cancer cells in a human or animal subject are also provided for the treatment of diseases such as acute myelogenous leukemia.

Structural modifications of salicylates: Inhibitors of human CD81-receptor HCV-E2 interaction

Starting point of the present paper was the result of a virtual screening using the open conformation of the large extracellular loop (LEL) of the CD81-receptor (crystal structure: PDB-ID: 1G8Q). After benzyl salicylate had been experimentally validated to be a moderate inhibitor of the CD81-LEL-HCV-E2 interaction, further optimization was performed and heterocyclic-substituted benzyl salicylate derivatives were synthesized. The compounds were tested for their ability to inhibit the interaction of a fluorescence-labeled antibody to CD81-LEL using HUH7.5 cells. No compound showed an increase concerning the inhibition of the protein-protein interaction compared to benzyl salicylate.