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

• ChemBase ID: 133965
• Molecular Formular: C15H13ClNNaO3
• Molecular Mass: 313.71139
• Monoisotopic Mass: 313.04816524
• SMILES: Cc1cc(n(c1C(=O)c1ccc(cc1)Cl)C)CC(=O)O[Na]
• Canonical SMILES: [Na]OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C
• 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-(p-Chlorobenzoyl)-1,4-dimethylpyrrole-2-acetic acid sodium-potassium salt; Zomepirac sodium salt

Database IDs

• CAS Number: 64092-48-4
• EC Number: 264-669-2
• MDL Number: MFCD00057223
• PubChem SID: 162228242; 24902176
• PubChem CID: 16220118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.977
• LogD (pH = 7.4): 2.977
• Log P: 2.977
• Molar Refractivity: 76.27 cm^3
• Polarizability: 31.207024 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UX9277000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H331
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

DETAILS

Sigma Aldrich - Z2625

Application
An NSAID. Circumvents MRP-mediated multidrug resistance. Significantly increases the cytotoxicity of the anthracyclines (doxorubicin, daunorubicin and epirubicin), as well as teniposide, VP-16 and vincristine.