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

CAS: 254762-27-1 Cat. No.: H341241 分子式: C₁₄H₇D₄Cl₂NO₃ 分子量: 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

概要

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

Specifications

同義語

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

仕様と純度

≥95 atom% D,≥95%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95 atom% D,≥95%

製品の性質

pKa

pKa: 4.18 (Predicted) (unlabeled)

名前と識別子

パブケム・シド

504765626

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504765626

カノニカル・スマイル

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

異性体SMILES

[2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl)[2H])[2H]

WGKドイツ

3

RTECS

AG6542800

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in methanol (5 mg/ml (unlabeled)), DMSO, and ethanol (unlabeled).
• 屈折率: n20D1.69 (Predicted)
• 沸点（°C）: 432.71° C at 760 mmHg (Predicted)
• 融点（°C）: 173-175° C (dec.)
• 分子量: 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

よくある質問

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.