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

• ChemBase ID: 797229
• Molecular Formular: C15H14NNaO3
• Molecular Mass: 279.26633
• Monoisotopic Mass: 279.08713759
• SMILES: [O-]C(=O)Cc1n(c(cc1)C(=O)c1ccc(cc1)C)C.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C.[Na+]
• InChI: InChI=1S/C15H15NO3.Na/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);/q;+1/p-1
• InChIKey: QGUALMNFRILWRA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate
• IUPAC Traditional name: sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
• Synonyms: SodiuM 2-(1-Methyl-5-(4-Methylbenzoyl)-1H-pyrrol-2-yl)acetate

Database IDs

• CAS Number: 35711-34-3

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

Product Information

• Purity: 97%