Benorilate - ≥98%(N) , CAS No.5003-48-5

CAS: 5003-48-5 Cat. No.: B152767 Peso molecular: 313.31 Número EC: 225-674-5

GRADE & PURITY ≥98%(N)

Synonyms

CHEBI:135340 | DB13657 | p-Acetamidophenyl acetylsalicylate | MFCD00864257 | CCRIS 1739 | J-514276 | Benorilate [INN:BAN:DCF] | Benorilate 100 microg/mL in Acetonitrile | DTXSID5022649 | 2-(Acetyloxy)benzoic acid 4-(acetylamino)phenyl ester | BCP072600019

Storage

Protected from light,Room temperature

Shipped In

Normal

Descripción general

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

Sinónimos

CHEBI:135340 | DB13657 | p-Acetamidophenyl acetylsalicylate | MFCD00864257 | CCRIS 1739 | J-514276 | Benorilate [INN:BAN:DCF] | Benorilate 100 microg/mL in Acetonitrile | DTXSID5022649 | 2-(Acetyloxy)benzoic acid 4-(acetylamino)phenyl ester | BCP072600019

Especificaciones y pureza

≥98%(N)

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥98%(N)

Propiedades del producto

• ALogP: 2.2

Nombres e identificadores

• Pubchem Sid: 488182668
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182668
• Sonrisas canónicas: 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)
• Isómeros SMILES: CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C
• RTECS: VO0720000
• Peso molecular: 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
    • Clase Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Punto de fusión (°C): 180 °C
• Peso molecular: 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

Referencias

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]