4'-Hydroxydiclofenac - Moligand™, ≥95% , CAS No.64118-84-9

CAS: 64118-84-9 Cat. No.: A769938 Molecular Weight: 312.15 Beilstein Registry Number: 4198042 EC Number: 626-698-2 PubChem CID: 116545

GRADE & PURITY Moligand™, ≥95%

Synonyms

2-(2-((2,6-Dichloro-4-hydroxyphenyl)amino)phenyl)acetic acid

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

4'-Hydroxy diclofenac is a metabolite of Diclofenac mediated by cytochrome P450 2C9. 4'-Hydroxy diclofenac possesses anti-inflammatory and analgesic effects.

Specifications

Synonyms

2-(2-((2, 6-Dichloro-4-hydroxyphenyl)amino)phenyl)acetic acid

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl
• IUPAC Name: 2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
• InChIKey: KGVXVPRLBMWZLG-UHFFFAOYSA-N
• INCHI: 1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
• Isomeric SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl
• WGK Germany: 3
• RTECS: AG6542800
• PubChem CID: 116545
• Molecular Weight: 312.15
• Beilstein: 4198042

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: p-Aminophenols M-chlorophenols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-aminophenol - Aminophenol - 1,3-dichlorobenzene - Aniline or substituted anilines - 3-halophenol - 3-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl chloride - Aryl halide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic 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: monocarboxylic acid - phenols - secondary amino compound - dichlorobenzene

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

• Sensitivity: light sensitive
• Molecular Weight: 312.100 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 311.012 Da
• Monoisotopic Mass: 311.012 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 330.000
• 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