Benorilate - 10mM in DMSO , CAS No.5003-48-5

CAS: 5003-48-5 Cat. No.: B424308 Molecular Weight: 313.31 EC Number: 225-674-5

GRADE & PURITY 10mM in DMSO

Synonyms

Benorilate|5003-48-5|BENORYLATE|4-acetamidophenyl 2-acetoxybenzoate|Salipran|Benoral|Benortan|Fenasprate|Fenasparate|Aspirin acetaminophen ester|Benorilato|WIN 11450|Benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phenyl ester|4-Acetamidophenyl salicylate ac

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product description：

Benorylate (Salipran) is the esterification product of paracetamol and acetylsalicylic acid. Benorylate has anti-inflammatory, analgesic and antipyretic properties. Benorylate could also inhibit prostaglandin (PG) synthesis；

Specifications

Synonyms

Benorilate | 5003-48-5 | BENORYLATE | 4-acetamidophenyl 2-acetoxybenzoate | Salipran | Benoral | Benortan | Fenasprate | Fenasparate | Aspirin acetaminophen ester | Benorilato | WIN 11450 | Benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phenyl ester | 4-Acetamidophenyl salicylate ac

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 2.2

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C
• IUPAC Name: (4-acetamidophenyl) 2-acetyloxybenzoate
• InChIKey: FEJKLNWAOXSSNR-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C
• RTECS: VO0720000
• Molecular Weight: 313.31
• Reaxy-Rn: 2166628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2166628&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Acylsalicylic acids and derivatives Phenol esters Benzoic acid esters Acetanilides N-acetylarylamines Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Acetamides Secondary carboxylic acid amides Carboxylic acid esters Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Acylsalicylic acid or derivatives - Acetanilide - Benzoate ester - Phenol ester - Benzoic acid or derivatives - N-acetylarylamine - Anilide - Phenoxy compound - Benzoyl - N-arylamide - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 180 °C
• Molecular Weight: 313.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 313.095 Da
• Monoisotopic Mass: 313.095 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 442.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jiao Sha, Teng Ma, Zibo Huang, Xiaoran Hu, Ruke Zhang, Zidan Cao, Yameng Wan, Renren Sun, Haixia He, Gaoliang Jiang, Yu Li, Tao Li, Baozeng Ren.  (2020)  Solubility determination, model evaluation, Hansen solubility parameter and thermodynamic properties of benorilate in six pure solvents and two binary solvent mixtures.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2020.106301]