5-oxo(2H6)pyrrolidine-2-(2H)carboxylic acid

• ChemBase ID: 135017
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: C1C(=O)NC(C1)C(=O)O
• 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-oxo(^2H₆)pyrrolidine-2-(^2H)carboxylic acid
• IUPAC Traditional name: 5-oxo(^2H₆)pyrrolidine-2-(^2H)carboxylic acid
• Synonyms: 2-Pyrrolidinone-5-carboxylic acid-d7; 2-吡咯烷酮-5-羧酸-d7

Database IDs

• MDL Number: MFCD01075463
• PubChem SID: 162229292
• PubChem CID: 71309033

CALCULATED PROPERTIES

• Acid pKa: 3.6133556
• 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: 11.329346 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-162 °C
• Mass Shift: M+7

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 136.93 by atom % calculation
• Empirical Formula (Hill Notation): C5D7NO3

DETAILS

Sigma Aldrich - 616613

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.