5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 11443
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(cc(cc1C)C)C
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C14H17NO3/c1-8-4-9(2)13(10(3)5-8)15-7-11(14(17)18)6-12(15)16/h4-5,11H,6-7H2,1-3H3,(H,17,18)
• InChIKey: AXLGQTRQNJDIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-(2,4,6-trimethyl-phenyl)-pyrrolidine-3-carboxylic acid; 1-Mesityl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 63675-25-2
• MDL Number: MFCD02737958
• PubChem SID: 160974750
• PubChem CID: 2911603

CALCULATED PROPERTIES

• Acid pKa: 4.4527593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1378247
• LogD (pH = 7.4): -0.6258399
• Log P: 2.2209413
• Molar Refractivity: 68.1417 cm^3
• Polarizability: 25.824825 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.418
• Hydrophobicity(logP): 2.418

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%