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

CAS: 5003-48-5 Cat. No.: B152767 分子式: C₁₇H₁₅NO₅ 分子量: 313.31 EC番号: 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

概要

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

同義語

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

仕様と純度

≥98%(N)

保管条件

Protected from light,Room temperature

入荷

Normal

純度

≥98%(N)

製品の性質

ALogP

2.2

名前と識別子

パブケム・シド

488182668

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182668

カノニカル・スマイル

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)

異性体SMILES

CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C

RTECS

VO0720000

分子量

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
    • 分類 Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 感度: light sensitive
• 融点（°C）: 180 °C
• 分子量: 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