(2-2H)pyrrolidine-2-carboxylic acid

• ChemBase ID: 134879
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(CCCN1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
• InChIKey: ONIBWKKTOPOVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^2H)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2-^2H)pyrrolidine-2-carboxylic acid
• Synonyms: DL-Proline-2-d1; DL-脯氨酸-2-d1

Database IDs

• MDL Number: MFCD01075433
• PubChem SID: 162229155
• PubChem CID: 59340909

CALCULATED PROPERTIES

• Acid pKa: 1.9406707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5687168
• LogD (pH = 7.4): -2.5686643
• Log P: -2.5686383
• Molar Refractivity: 28.0643 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.12 by atom % calculation
• Empirical Formula (Hill Notation): C5DH8NO2

DETAILS

Sigma Aldrich - 589500

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.