Diclofenac Epolamine - ≥95% , Cyclooxygenase inhibitor, CAS No.119623-66-4, Cyclooxygenase inhibitor

CAS: 119623-66-4 Cat. No.: D413322 Molecular Weight: 411.32 EC Number: 684-865-5

GRADE & PURITY ≥95%

Synonyms

DHEP | DIEP | diclofenac hydroxyethylpyrrolidine | 2-(Pyrrolidin-1-yl)ethan-1-ol 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Diclofenac Epolamine (DHEP, DIEP, diclofenac hydroxyethylpyrrolidine) is a non-steroidal anti-inflammatory agent (NSAID) with antipyretic and analgesic actions.

Product description

Diclofenac Epolamine is a non-steroidal anti-inflammatory agent (NSAID) with analgesic and antipyretic actions.

Specifications

Synonyms

DHEP | DIEP | diclofenac hydroxyethylpyrrolidine | 2-(Pyrrolidin-1-yl)ethan-1-ol 2-(2-((2, 6-dichlorophenyl)amino)phenyl)acetate

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Diclofenac Epolamine (DHEP, DIEP, diclofenac hydroxyethylpyrrolidine) is a non-steroidal anti-inflammatory agent (NSAID) with antipyretic and analgesic actions.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Mechanism of action

Cyclooxygenase inhibitor

Purity

≥95%

Product Properties

• ALogP: 1.58
• hba_count: 1
• HBD Count: 2
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 488187513
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187513
• Canonical Smiles: C1CCN(C1)CCO.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
• IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-pyrrolidin-1-ylethanol
• InChIKey: DCERVXIINVUMKU-UHFFFAOYSA-N
• INCHI: 1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2
• Isomeric SMILES: C1CCN(C1)CCO.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
• Molecular Weight: 411.32
• Reaxy-Rn: 6837284
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6837284&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aniline and substituted anilines Aryl chlorides N-alkylpyrrolidines Trialkylamines 1,2-aminoalcohols Amino acids Secondary amines Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Not available
• Substituents: 1,3-dichlorobenzene - Aniline or substituted anilines - N-alkylpyrrolidine - Aryl chloride - Aryl halide - Pyrrolidine - 1,2-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Alkanolamine - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• External Descriptors: organic salt

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 82 mg/mL (199.35 mM); Water: 82 mg/mL (199.35 mM); Ethanol: 82 mg/mL (199.35 mM)
• DMSO(mg / mL) Max Solubility: 82
• DMSO(mM) Max Solubility: 199.358163959934
• Water(mg / mL) Max Solubility: 82
• Water(mM) Max Solubility: 199.358163959934
• Molecular Weight: 411.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 410.116 Da
• Monoisotopic Mass: 410.116 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 363.000
• 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: 2

XLogP3