(4-13C)pyrrolidine-2-carboxylic acid

• ChemBase ID: 135185
• Molecular Formular: C5H9NO2
• Molecular Mass: 116.12311484
• Monoisotopic Mass: 116.06668337
• SMILES: C1[13CH2]CNC1C(=O)O
• Canonical SMILES: OC(=O)C1C[13CH2]CN1
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1
• InChIKey: ONIBWKKTOPOVIA-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-^1^3C)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (4-^1^3C)pyrrolidine-2-carboxylic acid
• Synonyms: DL-Proline-4-13C; DL-脯氨酸-4-13C

Database IDs

• MDL Number: MFCD00190354
• PubChem SID: 162229460; 24881891
• PubChem CID: 16217530

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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 116.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC4H9NO2

DETAILS

Sigma Aldrich - 604933

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.