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

CAS: 254762-27-1 Cat. No.: H341241 Summenformel: C₁₄H₇D₄Cl₂NO₃ Molekulargewicht: 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

Übersicht

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

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥95 atom% D,≥95%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95 atom% D,≥95%

Produkteigenschaften

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

Namen und Kennungen

• Pubchem Sid: 504765626
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765626
• Kanonisches Lächeln: 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
• Isomere SMILES: [2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl)[2H])[2H]
• WGK Deutschland: 3
• RTECS: AG6542800
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in methanol (5 mg/ml (unlabeled)), DMSO, and ethanol (unlabeled).
• Brechungsindex: n20D1.69 (Predicted)
• Siedepunkt (°C): 432.71° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 173-175° C (dec.)
• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is isotopically enriched to ≥95 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 254762-27-1, the molecular formula is C14H11Cl2NO3, and the molecular weight is 316.17 g/mol. InChIKey KGVXVPRLBMWZLG-RHQRLBAQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.