1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 37650
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(cccc1C)C
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1c(C)cccc1C
• InChI: InChI=1S/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-7-10(13(16)17)6-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
• InChIKey: PMFQUYSCBXNYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2,6-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(2,6-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 63674-48-6
• MDL Number: MFCD05096196
• PubChem SID: 161000957
• PubChem CID: 4739040

CALCULATED PROPERTIES

• Acid pKa: 4.363145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5418322
• LogD (pH = 7.4): -1.2086166
• Log P: 1.70752
• Molar Refractivity: 63.1005 cm^3
• Polarizability: 24.065466 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.046

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%