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

• ChemBase ID: 139323
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1ccc(cc1)N1CCC(C1=O)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C11H11NO3/c13-10-9(11(14)15)6-7-12(10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
• InChIKey: KIXWRXJXMVUWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-phenylpyrrolidine-3-carboxylic acid
• Synonyms: 1-Phenyl-2-oxo-3-pyrrolidinecarboxylic acid; 1-苯基-2-氧-3-吡咯烷羧酸

Database IDs

• CAS Number: 56137-52-1
• MDL Number: MFCD01688147
• PubChem SID: 162233571; 24879670
• PubChem CID: 3043762

CALCULATED PROPERTIES

• Acid pKa: 4.0160685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45735684
• LogD (pH = 7.4): -2.113076
• Log P: 1.0367041
• Molar Refractivity: 53.2239 cm^3
• Polarizability: 20.547626 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146 °C(lit.)

Safety Information

• RTECS: UY0686000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11NO3

DETAILS

Sigma Aldrich - 557420

Packaging
1 g in glass bottle