(2S)-(2,3,4,5-13C4)pyrrolidine-2-carboxylic acid

• ChemBase ID: 136033
• Molecular Formular: C5H9NO2
• Molecular Mass: 120.09373419
• Monoisotopic Mass: 120.08010272
• SMILES: [13CH2]1[13CH2][13C@H](N[13CH2]1)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13C@@H]1[13CH2][13CH2][13CH2]N1
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1
• InChIKey: ONIBWKKTOPOVIA-JRGPAWSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-(2,3,4,5-^1^3C₄)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-(2,3,4,5-^1^3C₄)pyrrolidine-2-carboxylic acid
• Synonyms: L-Proline-13C5

Database IDs

• MDL Number: MFCD00144670
• PubChem SID: 162230304
• PubChem CID: 71309553

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: 228 °C (dec.)(lit.)
• Optical Rotation: [α]25/D -86.0°, c = 2 in H2O
• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 120.04 by atom % calculation
• Empirical Formula (Hill Notation): 13C5H9NO2

DETAILS

Sigma Aldrich - 604801

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.