6520-87-2

Basic information

• Product Name: Methyl 4-cyano-3-hydroxybenzoate
• Synonyms: Methyl 4-cyano-3-hydroxybenzoate;2-Hydroxy-4-(methoxycarbonyl)benzonitrile, 2-Cyano-5-(methoxycarbonyl)phenol;Methyl 4-cyano-3-hydroxybenzoate 95+%
• CAS NO: 6520-87-2
• Molecular Formula: C₉H₇NO₃
• Molecular Weight: 177
• Mol File: 6520-87-2.mol
• Article Data: 13

Chemical Properties

• Melting Point: 167-168 °C
• Boiling Point: 374.3±32.0 °C(Predicted)
• Appearance: /
• Density: 1.32±0.1 g/cm3(Predicted)
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 6.35±0.10(Predicted)
• CAS DataBase Reference: Methyl 4-cyano-3-hydroxybenzoate(CAS DataBase Reference)
• NIST Chemistry Reference: Methyl 4-cyano-3-hydroxybenzoate(6520-87-2)
• EPA Substance Registry System: Methyl 4-cyano-3-hydroxybenzoate(6520-87-2)

Safety Data

• HazardClass: IRRITANT
• Hazardous Substances Data: 6520-87-2(Hazardous Substances Data)

Usage

General Description

Methyl 4-cyano-3-hydroxybenzoate is a chemical compound that is commonly used in the pharmaceutical and cosmetic industries. It is a derivative of salicylic acid and is known for its anti-inflammatory and analgesic properties. It is also used as a preservative in skincare products and as a flavoring agent in the food industry. Methyl 4-cyano-3-hydroxybenzoate is considered safe for use in the concentrations typically found in commercial products, but it is important to follow recommended guidelines for its use and handling.

Upstream product

• 67-56-1 methanol 
• 6520-85-0 3-formyl-1-methoxy-6-oxocyclohexa-2,4-dienyl acetate 
• 151-50-8 potassium cyanide 
• 1129-35-7 4-cyanobenzoic acid methyl ester 
• 557-21-1 dicyanozinc 
• 157942-12-6 methyl 3-hydroxy-4-iodobenzoate 
• 220542-03-0 4-cyano-3-hydroxybenzoic acid 
• 2374-03-0 4-aminosalicylic acid 
• 63435-16-5 3-hydroxy-4-aminobenzoic acid methyl ester 
• 557-21-1 zinc(II) cyanide 
• 24589-98-8 methyl 4-formyl-3-hydroxybenzoate 
• 106291-80-9 methyl 4-bromo-3-hydroxybenzoate 
• 58123-77-6 3-hydroxy-4-iodobenzoic acid 

Downstream Products

• 210037-76-6 4-Cyano-3-methoxy-benzoic acid methyl ester 
• 636-94-2 2-hydroxyterephthalic acid 
• 220542-03-0 4-cyano-3-hydroxybenzoic acid 
• 210037-55-1 2-hydroxy-4-hydroxymethylbenzonitrile 
• 438571-16-5 4-Cyano-3-[2-(2,4-dichloro-phenyl)-ethoxy]-benzoic acid methyl ester 
• 210037-56-2 4-bromomethyl-2-hydroxy-benzonitrile 
• 210037-57-3 2-hydroxy-4-imidazol-1-ylmethyl-benzonitrile 
• 5156-00-3 2-methoxyterephthalic acid 
• 609805-81-4 2-(2-Cyano-5-methoxycarbonylphenoxy)-N-(5-chloropyridin-2-yl)acetamide 
• 1139567-39-7 1-tert-butoxycarbonyl-4-(3-chlorophenyl)-2(S)-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxo-piperazine 
• 898909-40-5 C₁₅H₂₁NO₃Si 
• 1149388-07-7 methyl 4-cyano-3-(cyclobutyloxy)benzoate 

Relevant articles and documents

HYDROXY-SUBSTITUTED OREXIN RECEPTOR ANTAGONISTS

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Structural requirements for factor Xa inhibition by 3-oxybenzamides with neutral P1 substituents: Combining X-ray crystallography, 3D-QSAR, and tailored scoring functions

The design, synthesis, and structure-activity relationship of 3-oxybenzamides as potent inhibitors of the coagulation protease factor Xa are described on the basis of X-ray structures, privileged structure motifs, and SAR information. A total of six X-ray structures of fXa/inhibitor complexes led us to identify the major protein-ligand interactions. The binding mode is characterized by a lipophilic dichlorophenyl substituent interacting with Tyr228 in the protease S1 pocket, while polar parts are accommodated in S4. This alignment in combination with docking allowed derivation of 3D-QSAR models and tailored scoring functions to rationalize biological affinity and provide guidelines for optimization. The resulting models showed good correlation coefficients and predictions of external test sets. Furthermore, they correspond to binding site topologies in terms of steric, electrostatic, and hydrophobic complementarity. Two approaches to derive tailored scoring functions combining binding site and ligand information led to predictive models with acceptable predictions of the external set. Good correlations to experimental affinities were obtained for both AFMoC (adaptation of fields for molecular comparison) and the novel TScore function. The SAR information from 3D-QSAR and tailored scoring functions agrees with all experimental data and provides guidelines and reasonable activity estimations for novel fXa inhibitors.