(2S)-(2,3,4,5-13C4,1-15N)pyrrolidine-2-carboxylic acid

• ChemBase ID: 139372
• Molecular Formular: C5H9NO2
• Molecular Mass: 121.08714309
• Monoisotopic Mass: 121.07713762
• SMILES: [13CH2]1[13CH2][13C@H]([15NH][13CH2]1)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13C@@H]1[13CH2][13CH2][13CH2][15NH]1
• 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+1,6+1
• InChIKey: ONIBWKKTOPOVIA-XAFSXMPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-(2,3,4,5-^1^3C₄,1-^1^5N)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-(2,3,4,5-^1^3C₄,1-^1^5N)pyrrolidine-2-carboxylic acid
• Synonyms: L-Proline-ul-13C,15N; L-Proline-13C5,15N

Database IDs

• MDL Number: MFCD00144671
• PubChem SID: 162233620
• PubChem CID: 71310238

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+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 121.97 by atom % calculation
• Empirical Formula (Hill Notation): 13C5H915NO2

DETAILS

Sigma Aldrich - 608114

Packaging
100, 500 mg in glass bottle
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.