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

CAS: 254762-27-1 Cat. No.: H341241 Peso molecular: 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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

≥95 atom% D, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95 atom% D, ≥95%

Propiedades del producto

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

Nombres e identificadores

• Pubchem Sid: 504765626
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765626
• Sonrisas canónicas: 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
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl)[2H])[2H]
• WGK Alemania: 3
• RTECS: AG6542800
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol (5 mg/ml (unlabeled)), DMSO, and ethanol (unlabeled).
• Índice de refracción: n20D1.69 (Predicted)
• Punto de ebullición (°C): 432.71° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 173-175° C (dec.)
• Peso molecular: 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