[(2S)-5-oxopyrrolidine-2-carbonyloxy]magnesio (2S)-5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 154494
• Molecular Formular: C10H12MgN2O6
• Molecular Mass: 280.51708
• Monoisotopic Mass: 280.05457781
• SMILES: C1CC(=O)N[C@@H]1C(=O)O[Mg]OC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1)O[Mg]OC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/2C5H7NO3.Mg/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1
• InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-5-oxopyrrolidine-2-carbonyloxy]magnesio (2S)-5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: [(2S)-5-oxopyrrolidine-2-carbonyloxy]magnesio (2S)-5-oxopyrrolidine-2-carboxylate
• Synonyms: MAG2; Magnesium (S)-2-pyrrolidone-5-carboxylate; Magnesium 5-oxo-L-proline; Magnesium L-pidolate

Database IDs

• CAS Number: 62003-27-4
• EC Number: 263-365-7
• MDL Number: MFCD00792303
• PubChem SID: 162248633
• PubChem CID: 14559042

CALCULATED PROPERTIES

• Acid pKa: 10.239801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3910074
• LogD (pH = 7.4): -2.3915825
• Log P: -2.391
• Molar Refractivity: 54.3204 cm^3
• Polarizability: 24.057287 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless
• Optical Rotation: [α]/D -24±1.5°, c = 0.5 in H2O
• pH: 5.5-7.5 (25 °C, 50 mg/mL in H2O)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98.0-102.0% (calc. on dry substance, T)
• Cation Traces: Ag: ≤5 mg/kg; Al: ≤5 mg/kg; As: ≤0.5 mg/kg; Ba: ≤5 mg/kg; Be: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤10 mg/kg; Li: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Ti: ≤5 mg/kg; Zn: ≤5 mg/kg; Zr: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; nitrate (NO3-): ≤50 mg/kg; phosphate (PO43-): ≤50 mg/kg; sulfate (SO42-): ≤200 mg/kg
• Empirical Formula (Hill Notation): C10H12N2MgO6

DETAILS

Sigma Aldrich - 08114

Application
Magnesium L-pidolate, or MAG2, has been used in a study to inform radiopharmaceuticals for diagnostic imaging of breast cancer. MAG2 has also been used in a study to assess the influence of the bifunctional chelate on the biological behavior of 99mtc-labeled chemotactic peptide conjugates. MAG2 has also been used in a study to learn more about the antimicrobial peptides from the skin secretions of amphibians.