144693-65-2

Basic information

• Product Name: 4-ETHYNYLBENZOIC ACID SODIUM SALT
• Synonyms: 4-ETHYNYLBENZOIC ACID SODIUM SALT;SODIUM 4-ETHYNYLBENZOATE;(4-Carboxyphenyl)acetylene sodium salt~Sodium 4-ethynylbenzoate;(4-Carboxyphenyl)acetylenesodiumsalt
• CAS NO: 144693-65-2
• Molecular Formula: C₉H₅O₂*Na
• Molecular Weight: 168.12
• EINECS: -0
• Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts
• Mol File: 144693-65-2.mol
• Article Data: 1

Chemical Properties

• Appearance: Light brown solid
• BRN: 5836538
• CAS DataBase Reference: 4-ETHYNYLBENZOIC ACID SODIUM SALT(CAS DataBase Reference)
• NIST Chemistry Reference: 4-ETHYNYLBENZOIC ACID SODIUM SALT(144693-65-2)
• EPA Substance Registry System: 4-ETHYNYLBENZOIC ACID SODIUM SALT(144693-65-2)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38-36
• Safety Statements: 26-36/37/39
• HazardClass: IRRITANT
• Hazardous Substances Data: 144693-65-2(Hazardous Substances Data)

Usage

Description

4-Ethynylbenzoic acid sodium salt, with the CAS number 18620-86-5, is a versatile chemical compound characterized by the molecular formula C9H5NaO2. As a sodium salt derivative of 4-ethynylbenzoic acid, which itself is derived from benzoic acid, this white to off-white solid is a key building block in organic synthesis. Its reactivity with a broad spectrum of chemicals and its role as an intermediate in the synthesis of pharmaceuticals and organic compounds highlight its importance in the chemical and pharmaceutical industries.

Uses

Used in Pharmaceutical Industry:
4-Ethynylbenzoic acid sodium salt is used as an intermediate for the synthesis of various pharmaceuticals, contributing to the development of new drugs and therapeutic agents. Its chemical properties allow it to participate in a range of reactions, facilitating the creation of diverse medicinal compounds.
Used in Organic Compounds Synthesis:
In the realm of organic chemistry, 4-Ethynylbenzoic acid sodium salt serves as a crucial intermediate, enabling the synthesis of a wide array of organic compounds. Its ethynyl group provides a handle for further functionalization, making it a valuable component in organic synthesis.
Used in Dyes and Pigments Production:
4-Ethynylbenzoic acid sodium salt is also utilized in the production of dyes and pigments, where its chemical structure contributes to the color and stability of these products. This application underscores its versatility beyond pharmaceutical and organic synthesis, extending into the realm of materials science.
Used as a Reagent in Chemical Reactions:
Due to its ability to react with a multitude of other chemicals, 4-Ethynylbenzoic acid sodium salt is frequently employed as a reagent in various chemical reactions. This role highlights its importance in facilitating specific chemical transformations, which are essential in both research and industrial applications.

InChI:InChI=1/C9H6O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h1,3-6H,(H,10,11);/q;+1/p-1

Upstream product

• 75867-41-3 4-trimethylsilanylethynyl-benzoic acid methyl ester 
• 619-44-3 methyl 4-iodobenzoate 

Downstream Products

• 728878-11-3 (2S,3R)-2-[4-(4-formylphenylethynyl)benzoylamino]-3-hydroxybutyric acid methyl ester 
• 728878-12-4 (2S,3R)-3-hydroxy-2-[4-(4-morpholin-4-ylmethylphenylethynyl)benzoylamino]butyric acid methyl ester 
• 62480-31-3 4-ethynylbenzoyl chloride 
• 1418196-28-7 C₄₄H₅₀N₃O₄S₂^(1-)*Na⁽¹⁺⁾ 
• 728865-23-4 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide 
• 1049817-19-7 3-(4-Chloro-3-[(4-{[(2S)-pyrrolidin-2-ylmethyl]carbamoyl]phenyl)ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide 
• 1049817-69-7 3-{4-Chloro-3-[(4-{[(pyridin-3-ylmethyl)amino]carbonyl}phenyl)ethynyl]phenyl}-1-(3-thiomorpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide 
• 1049815-87-3 3-(4-Chloro-3-{[4-([(4-chlorophenyl)methyl]aminocarbonyl)phenyl]ethynyl]phenyl)-1-(3-thiomorpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide 
• 1325208-72-7 4-(1,3-heptadecadiynyl)benzoic acid 
• 1048973-90-5 4-(1,3-icosadiynyl)benzoic acid 
• 1325208-73-8 4-(1,3-octadecadiynyl)benzoic acid 
• 1325208-71-6 4-(1,3-pentadecadiynyl)benzoic acid 
• 1048973-89-2 4-(1,3-hexadecadiynyl)benzoic acid 
• 1325208-69-2 4-(1,3-tridecadiynyl)benzoic acid 

Relevant articles and documents

Exploring the UDP pocket of LpxC through amino acid analogs

Lipopolysaccharide (LPS) biosynthesis is an attractive antibacterial target as it is both conserved and essential for the survival of key pathogenic bacteria. Lipid A is the hydrophobic anchor for LPS and a key structural component of the outer membrane of Gram-negative bacteria. Lipid A biosynthesis is performed in part by a unique zinc dependent metalloamidase, LpxC (UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase), which catalyzes the first non-reversible step in lipid A biosynthesis. The UDP portion of the LpxC substrate-binding pocket has been relatively unexplored. We have designed and evaluated a series of hydroxamate based inhibitors which explore the SAR of substitutions directed into the UDP pocket with a range of substituted α-amino acid based linkers. We also provide the first wild type structure of Pseudomonas aeruginosa LpxC which was utilized in the design of many of these analogs.