Zomepirac - Moligand™, ≥98% , CAS No.33369-31-2

CAS: 33369-31-2 Cat. No.: Z1074013 Molecular Weight: 291.73 EC Number: 251-474-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

Zomepirac free acid | 5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid | Zomepiracum | Zomepiraco

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Zomepirac (McN-2783-21-98) is a potent prostaglandin biosynthesis inhibitor. Zomepirac is a non-steroidal anti-inflammatory drug (NSAID). Zomepirac can cause immune-mediated liver injury.

Specifications

Synonyms

Zomepirac free acid | 5-(4-Chlorobenzoyl)-1, 4-dimethyl-1H-pyrrole-2-acetic acid | Zomepiracum | Zomepiraco

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid
• InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClNO3/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)
• Isomeric SMILES: CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl
• Alternate CAS: 64092-49-5,33369-31-2,64092-48-4 (hydrochloride salt)；64092-48-4
• NSC Number: 757379
• MeSH Entry Terms: 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate dihydrate;McN 2783-21-98;Zomax;zomepirac;zomepirac potassium;zomepirac sodium
• Molecular Weight: 291.73

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 N-methylpyrroles Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - N-methylpyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Organochloride - 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: monocarboxylic acid - monochlorobenzenes - aromatic ketone - pyrroles

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: 291.730 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 291.066 Da
• Monoisotopic Mass: 291.066 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 379.000
• 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