sodium 2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetate

• ChemBase ID: 179671
• Molecular Formular: C15H13ClNNaO3
• Molecular Mass: 313.71139
• Monoisotopic Mass: 313.04816524
• SMILES: c1c(c(n(c1CC(=O)[O-])C)C(=O)c1ccc(cc1)Cl)C.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C.[Na+]
• InChI: 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
• InChIKey: SEEXPXUCHVGZGU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetate
• IUPAC Traditional name: sodium 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate
• Synonyms: 5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic Acid Sodium Salt; McN 2783-21-98; Sodium Zomepirac; Zomax; Zomepirac Sodium; Zomepirac Sodium Salt; Zomepirac Sodium Salt

Database IDs

• CAS Number: 64092-48-4
• PubChem SID: 164235581
• PubChem CID: 16220118

CALCULATED PROPERTIES

• Acid pKa: 3.8570757
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6842828
• LogD (pH = 7.4): 0.096137345
• Log P: 3.3313756
• Molar Refractivity: 88.0347 cm^3
• Polarizability: 29.192337 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale Yellow Solid
• Melting Point: 285-287°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - Z675000

Zomepirac is an analgesic, anti-inflammatory drug.

REFERENCES

• Sofia, R., et al.: Pharmacol. Res. Commun., 11, 179 (1979)
• Grindel, J.M., et al.: Drug Metab. Dispos., 8, 343 (1979)
• Steele, C.E., et al.: Curr. Med. Res. Opin., 8, 382 (1979)