Zomepirac sodium salt - ≥99% , CAS No.64092-48-4

CAS: 64092-48-4 Cat. No.: Z768900 Molecular Weight: 313.71 EC Number: 264-669-2 PubChem CID: 16220118

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Zomepirac sodium salt is a prostaglandin synthase inhibitor.

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(N(C(=C1)CC(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.[Na+]
• IUPAC Name: sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate
• InChIKey: SEEXPXUCHVGZGU-UHFFFAOYSA-M
• INCHI: 1S/C15H14ClNO3.Na/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;/h3-7H,8H2,1-2H3,(H,18,19);/q;+1/p-1
• Isomeric SMILES: CC1=C(N(C(=C1)CC(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.[Na+]
• WGK Germany: 3
• RTECS: UX9277000
• PubChem CID: 16220118
• Molecular Weight: 313.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzoyl derivatives Chlorobenzenes Aryl chlorides N-methylpyrroles Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic metal halides Organic sodium salts Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-methylpyrrole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid salt - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic alkali metal salt - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic sodium salt - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 313.710 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 313.048 Da
• Monoisotopic Mass: 313.048 Da
• Topological Polar Surface Area: 62.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 385.000
• 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: 2

XLogP3