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

• ChemBase ID: 313118
• Molecular Formular: C15H18NNaO5
• Molecular Mass: 315.29689
• Monoisotopic Mass: 315.10826696
• SMILES: c1c(n(c(c1)CC(=O)O[Na])C)C(=O)c1ccc(cc1)C.O.O
• Canonical SMILES: [Na]OC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C.O.O
• 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: tolmetin dihydrate
• Synonyms: tolmetin sodium

Database IDs

• CAS Number: 64490-92-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.459
• LogD (pH = 7.4): 2.459
• Log P: 2.459
• Molar Refractivity: 71.4652 cm^3
• Polarizability: 29.30741 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: sodium