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

CAS: 153466-65-0 Cat. No.: D336919 분자식: C₁₄H₇D₄Cl₂NO₂ 분자량: 300.17 EC 번호: 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

개요

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

Specifications

동의어

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

사양 및 순도

≥98 atom% D,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98 atom% D,≥98%

이름과 식별자

• Pubchem Sid: 504767260
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767260
• 정식 스마일: 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
• 이성체 SMILES: [2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=CC=C2Cl)Cl)[2H])[2H]
• 대체 CAS: 15307-86-5（unlabelled）
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• 끓는점(°C): ~412.0° C at 760 mmHg (Predicted)
• 녹는점(°C): 148-150°C (lit.)
• 분자량: 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

자주 묻는 질문

What is the purity of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% 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 153466-65-0, the molecular formula is C14H7D4Cl2NO2, and the molecular weight is 300.17 g/mol. InChIKey DCOPUUMXTXDBNB-SCFZSLNVSA-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.