sodium 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate dihydrate

• ChemBase ID: 105534
• Molecular Formular: C15H18NNaO5
• Molecular Mass: 315.29689
• Monoisotopic Mass: 315.10826696
• SMILES: O.O.[Na+].Cn1c(CC(=O)[O-])ccc1C(=O)c1ccc(C)cc1
• Canonical SMILES: [O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C.O.O.[Na+]
• InChI: InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1
• InChIKey: QQILXENAYPUNEA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate dihydrate
• IUPAC Traditional name: potassium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate dihydrate; sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate dihydrate
• Synonyms: 1-Methyl-5-[p-Toluoyl]Pyrrole-2 Acetic Acid; TOLMETIN SODIUM SALT DIHYDRATE; 1-Methyl-5-(p-toluoyl)pyrrole-2-acetic acid sodium salt dihydrate; Tolmetin sodium salt dihydrate

Database IDs

• CAS Number: 64490-92-2
• EC Number: 252-687-3
• MDL Number: MFCD00150761
• PubChem SID: 24900403; 162092891
• PubChem CID: 23677829

CALCULATED PROPERTIES

• Acid pKa: 3.9581683
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1776481
• LogD (pH = 7.4): -0.4552389
• Log P: 2.727331
• Molar Refractivity: 83.2299 cm^3
• Polarizability: 27.296074 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UX9280000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38; R:22
• Safety Statements: 36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315

Product Information

• Linear Formula: C15H14NO3Na · 2H2O

DETAILS

MP Biomedicals - 02191146

Sodium Salt
Dihydrate
Crystalline

Sigma Aldrich - T6779

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.