5-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 102713
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: OC(=O)C1CCC(=O)N1
• Canonical SMILES: O=C1CCC(N1)C(=O)O
• InChI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
• InChIKey: ODHCTXKNWHHXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: pyroglutamate; 5-oxoproline
• Synonyms: 5-oxopyrrolidine-2-carboxylic acid; DL-5-Oxo-2-pyrrolidinecarboxylic acid; DL-Pyroglutamic acid; 2-Pyrrolidone-5-carboxylic acid; H-DL-Pyr-OH; (±)-2-Pyrrolidinone-5-carboxylic acid; (±)-2-Pyrrolidone-5-carboxylic acid; DL-Pyroglutamic acid; DL-5-Oxo-2-pyrrolidonecarboxylic acid; 2-Pyrrolidone-5-carboxylic acid; DL-PYROGLUTAMIC ACID; DL-2-吡咯烷酮-5-羧酸; DL-焦谷氨酸; 2-吡咯烷酮-5-羧酸; (+/-)-2-吡咯烷酮-5-甲酸; (±)-2-吡咯烷酮-5-羧酸; DL-焦谷氨酸

Database IDs

• CAS Number: 149-87-1
• EC Number: 205-748-3
• MDL Number: MFCD00064322
• Beilstein Number: 82134; 82131
• PubChem SID: 24857617; 162088725
• PubChem CID: 499

CALCULATED PROPERTIES

• Acid pKa: 3.6133544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7721438
• LogD (pH = 7.4): -4.2279973
• Log P: -0.8896697
• Molar Refractivity: 28.0878 cm^3
• Polarizability: 11.10192 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185 °C; 183-185 °C(lit.); 183-185°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 37/38-41
• Safety Statements: 26; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H318-H315-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 98%; 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C5H7NO3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102780

Crystalline

MP Biomedicals - 05218242

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 292915

Packaging
100 g in poly bottle
5 g in glass bottle