(2S)-pyrrolidine-2-carboxylic acid

• ChemBase ID: 135726
• Molecular Formular: C5H9NO2
• Molecular Mass: 116.12311484
• Monoisotopic Mass: 116.06668337
• SMILES: C1C[C@H](NC1)[13C](=O)O
• Canonical SMILES: O[13C](=O)[C@@H]1CCCN1
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+1
• InChIKey: ONIBWKKTOPOVIA-TXZHAAMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: L-proline
• Synonyms: L-Proline-1-13C; L-脯氨酸-1-13C

Database IDs

• CAS Number: 81202-06-4
• MDL Number: MFCD06804671
• PubChem SID: 24881242; 162229999
• PubChem CID: 16217408

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+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
• Suitability: S & P tested
• Mol. Weight: mol wt 116.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC4H9O2N

DETAILS

Sigma Aldrich - 589497

Packaging
250 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.

Sigma Aldrich - 661627

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.