Diclofenac-d4 - ≥98 atom% D,≥98% , CAS No.153466-65-0

CAS: 153466-65-0 Cat. No.: D336919 Peso molecular: 300.17 Número EC: 898-691-4

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

DTXSID20512155 | AKOS015914380 | 2-((2,6-Dichlorophenyl)aminobenzeneacetic Acid-d4 | Diclofenac-d4(major) | F90758 | [2-(2,6-Dichloroanilino)(~2~H_4_)phenyl]acetic acid | HY-15036S | J-009020 | 2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetic

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Diclofenac-D4 (Major) is a nonsteroidal anti-inflammatory compound and Cox (cyclooxygenase) inhibitor.

Specifications

Sinónimos

DTXSID20512155 | AKOS015914380 | 2-((2, 6-Dichlorophenyl)aminobenzeneacetic Acid-d4 | Diclofenac-d4(major) | F90758 | [2-(2, 6-Dichloroanilino)(~2~H_4_)phenyl]acetic acid | HY-15036S | J-009020 | 2-[2, 3, 4, 5-tetradeuterio-6-(2, 6-dichloroanilino)phenyl]acetic

Especificaciones y pureza

≥98 atom% D, ≥98%

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

≥98 atom% D, ≥98%

Nombres e identificadores

• Pubchem Sid: 504767260
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767260
• Sonrisas canónicas: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
• IUPAC Name: 2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetic acid
• InChIKey: DCOPUUMXTXDBNB-SCFZSLNVSA-N
• INCHI: 1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/i1D,2D,4D,7D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=CC=C2Cl)Cl)[2H])[2H]
• CAS alternativo: 15307-86-5（unlabelled）
• Peso molecular: 300.17
• Reaxy-Rn: 2146636
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2146636&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: Aniline and substituted anilines 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: Aniline or substituted anilines - 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Primary aromatic amine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - 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: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Punto de ebullición (°C): ~412.0° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 148-150°C (lit.)
• Peso molecular: 300.200 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 299.042 Da
• Monoisotopic Mass: 299.042 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 304.000
• 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