sodium trifluoro(1,2-13C2)acetate

• ChemBase ID: 177822
• Molecular Formular: C2F3NaO2
• Molecular Mass: 137.99048928
• Monoisotopic Mass: 137.98151786
• SMILES: [O-][13C](=O)[13C](F)(F)F.[Na+]
• Canonical SMILES: [O-][13C](=O)[13C](F)(F)F.[Na+]
• InChI: InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1/i1+1,2+1
• InChIKey: UYCAUPASBSROMS-AWQJXPNKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium trifluoro(1,2-^1^3C₂)acetate
• IUPAC Traditional name: sodium trifluoro(1,2-^1^3C₂)acetate
• Synonyms: Depacon; Depakin; Depakine; Epilim; Ergenyl; Leptilan; Orfiril; Sodium Valproate; Trifluoroacetic Acid-13C2 Sodium Salt; Sodium Trifluoromethanecarboxylate-13C2; Sodium Trifluoroacetate-13C2

Database IDs

• CAS Number: 1069-66-5
• PubChem SID: 164233732
• PubChem CID: 71752219

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 24.491 cm^3
• Polarizability: 5.106112 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: >320°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S674500

Antiepileptic; increases levels of GABA in the brain.

Toronto Research Chemicals - S673752

Labelled Sodium Trifluoroacetate, a compound used as an intermediate for various pharmaceutical, agricultural and chemical applications.

REFERENCES

• Chang, Z.L., et al.: Anal. Profiles Drug Subs., 8, 529 (1979)
• Nau, H., et al.: Pharmacol. Toxicol., 69, 310 (1979)
• Loscher, W., et al.: Prog. Neurobiol., 58, 31 (1999)