sodium 2-(3-hydroxypropyl)(3,3,4,4,5,5,5-2H7)pentanoate

• ChemBase ID: 171436
• Molecular Formular: C8H15NaO3
• Molecular Mass: 182.19267
• Monoisotopic Mass: 182.09188862
• SMILES: C(=O)(C(CCCO)CCC)[O-].[Na+]
• Canonical SMILES: CCCC(C(=O)[O-])CCCO.[Na+]
• InChI: InChI=1S/C8H16O3.Na/c1-2-4-7(8(10)11)5-3-6-9;/h7,9H,2-6H2,1H3,(H,10,11);/q;+1/p-1
• InChIKey: CSZWWXWOLIYBAB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(3-hydroxypropyl)(3,3,4,4,5,5,5-^2H₇)pentanoate
• IUPAC Traditional name: sodium 2-(3-hydroxypropyl)(3,3,4,4,5,5,5-^2H₇)pentanoate
• Synonyms: 5-OH-VPA-d7; 5-Hydroxy-2-(propyl-d7)pentanoic Acid; 2-(Propyl-d7)-5-hydroxypentanoic Acid Sodium Salt; 2-n-(Propyl-d7)-5-hydroxypentanoic Acid Sodium Salt; rac 5-Hydroxy Valproic Acid-d7 Sodium Salt

Database IDs

• PubChem SID: 164227346
• PubChem CID: 46781924

CALCULATED PROPERTIES

• Acid pKa: 4.826048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60497314
• LogD (pH = 7.4): -1.1677064
• Log P: 1.3617724
• Molar Refractivity: 53.0149 cm^3
• Polarizability: 16.513945 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Hygroscopic

DETAILS

Toronto Research Chemicals - H993012

A labelled metabolite of Valproic Acid.

REFERENCES

• Burchell, B., et al.: Dev. Pharmacol. Ther., 13, 70 (1989)
• Bjorge, S.M., et al.: Drug Metab. Dispos., 19, 823 (1989)