ethyl 2-[1-(2H3)methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate

• ChemBase ID: 178706
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(ccc(n1C)CC(=O)OCC)C(=O)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H19NO3/c1-4-21-16(19)11-14-9-10-15(18(14)3)17(20)13-7-5-12(2)6-8-13/h5-10H,4,11H2,1-3H3
• InChIKey: ZWFRUUBPYBQDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(^2H₃)methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(^2H₃)methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
• Synonyms: 1-Methyl-d3-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic Acid Ethyl Ester; Tolmetin-d3 Ethyl Ester

Database IDs

• CAS Number: 1215579-60-4
• PubChem SID: 164234616
• PubChem CID: 46783104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.230033
• LogD (pH = 7.4): 3.230033
• Log P: 3.230033
• Molar Refractivity: 81.9105 cm^3
• Polarizability: 31.420752 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - T535357

Intermediate for the preparation of Isotope Labelled Tolmetin.