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

• ChemBase ID: 13276
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C1C(CN(C1=O)c1c(c(ccc1)C)C)C(=O)O
• Canonical SMILES: Cc1c(cccc1C)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H15NO3/c1-8-4-3-5-11(9(8)2)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
• InChIKey: OPPJYODZNFUYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56617-46-0
• MDL Number: MFCD02153069
• PubChem SID: 160976583
• PubChem CID: 2927147

CALCULATED PROPERTIES

• Acid pKa: 4.3556614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5348841
• LogD (pH = 7.4): -1.21426
• Log P: 1.70752
• Molar Refractivity: 63.1005 cm^3
• Polarizability: 24.064829 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Partition Coefficient: 1.046
• Hydrophobicity(logP): 2.269

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%