1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 11444
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccccc1C
• InChI: InChI=1S/C12H13NO3/c1-8-4-2-3-5-10(8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)
• InChIKey: GWCVJEVNUIDHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-o-tolyl-pyrrolidine-3-carboxylic acid; 1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 56617-44-8
• MDL Number: MFCD02197522
• PubChem SID: 160974751
• PubChem CID: 2911975

CALCULATED PROPERTIES

• Acid pKa: 4.2502317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07716733
• LogD (pH = 7.4): -1.8045589
• Log P: 1.1940986
• Molar Refractivity: 58.0593 cm^3
• Polarizability: 22.306046 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.75
• Hydrophobicity(logP): 1.82

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%