4’-Hydroxy Diclofenac-d4 - ≥95 atom% D,≥95% , CAS No.254762-27-1

CAS: 254762-27-1 Cat. No.: H341241 Molecular Weight: 316.17 Beilstein Registry Number: 4198042(unlabeled)

GRADE & PURITY ≥95 atom% D,≥95%

Synonyms

2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid | J-016009 | AKOS030242181 | 4'-Hydroxy Diclofenac-D4 (Major) | 4Hydroxy Diclofenac-D4 (Major) | 4'-Hydroxy Diclofenac-D4 | DTXSID90445204 | F90997 | HY-15550S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

4'-Hydroxy Diclofenac-D4 (Major) is an labeled metabolite of the NSAID and COX inhibitor compound.

Specifications

Synonyms

2-[2, 3, 4, 5-tetradeuterio-6-(2, 6-dichloro-4-hydroxyanilino)phenyl]acetic acid | J-016009 | AKOS030242181 | 4'-Hydroxy Diclofenac-D4 (Major) | 4Hydroxy Diclofenac-D4 (Major) | 4'-Hydroxy Diclofenac-D4 | DTXSID90445204 | F90997 | HY-15550S

Specifications & Purity

≥95 atom% D, ≥95%

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.

Purity

≥95 atom% D, ≥95%

Product Properties

• pKa: pKa: 4.18 (Predicted) (unlabeled)

Names and Identifiers

• Pubchem Sid: 504765626
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765626
• Canonical Smiles: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl
• IUPAC Name: 2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
• InChIKey: KGVXVPRLBMWZLG-RHQRLBAQSA-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)/i1D,2D,3D,4D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl)[2H])[2H]
• WGK Germany: 3
• RTECS: AG6542800
• Molecular Weight: 316.17
• Beilstein: 4198042(unlabeled)
• Reaxy-Rn: 4198042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4198042&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: p-Aminophenols M-chlorophenols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Primary aromatic amines Aryl chlorides Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-aminophenol - Aminophenol - Aniline or substituted anilines - 3-chlorophenol - 3-halophenol - 1,3-dichlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl chloride - Aryl halide - Primary aromatic amine - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 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

Chemical and Physical Properties

• Solubility: Soluble in methanol (5 mg/ml (unlabeled)), DMSO, and ethanol (unlabeled).
• Refractive Index: n20D1.69 (Predicted)
• Boil Point(°C): 432.71° C at 760 mmHg (Predicted)
• Melt Point(°C): 173-175° C (dec.)
• Molecular Weight: 316.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 315.037 Da
• Monoisotopic Mass: 315.037 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 4
• 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