1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 59835
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(C(N(C(=O)C1)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccccc1)C
• InChI: InChI=1S/C12H13NO3/c1-13-10(14)7-9(12(15)16)11(13)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,15,16)
• InChIKey: OWKGDEDCXQCCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
• Synonyms: 1-Methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 461045-28-3
• MDL Number: MFCD07379666
• PubChem SID: 162064598
• PubChem CID: 12735534

CALCULATED PROPERTIES

• Acid pKa: 4.3117166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40662614
• LogD (pH = 7.4): -2.1474733
• Log P: 0.8069589
• Molar Refractivity: 57.5233 cm^3
• Polarizability: 22.388885 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.452

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%