Acetic Aceclofenac - ≥95% , CAS No.1215709-75-3

CAS: 1215709-75-3 Cat. No.: A1000237 Summenformel: C₁₈H₁₅Cl₂NO₆ Molekulargewicht: 412.22 PubChem CID: 71312754

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C(=C1)CC(=O)OCC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl

IUPAC Name

2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetic acid

InChIKey

IDMXAVBMWGEQMW-UHFFFAOYSA-N

INCHI

1S/C18H15Cl2NO6/c19-12-5-3-6-13(20)18(12)21-14-7-2-1-4-11(14)8-16(24)27-10-17(25)26-9-15(22)23/h1-7,21H,8-10H2,(H,22,23)

Isomere SMILES

C1=CC=C(C(=C1)CC(=O)OCC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl

PubChem CID

71312754

Molekulargewicht

412.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Dichlorobenzenes Aniline and substituted anilines Primary aromatic amines Aryl chlorides Carboxylic acid esters Amino acids Secondary amines Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Aniline or substituted anilines - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Primary aromatic amine - Amino acid or derivatives - Amino acid - Carboxylic acid ester - Secondary amine - Carboxylic acid - 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

• Molekulargewicht: 412.200 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 411.028 Da
• Monoisotopic Mass: 411.028 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• 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