sodium 3-oxo-2-propylpentanoate

• ChemBase ID: 172129
• Molecular Formular: C8H13NaO3
• Molecular Mass: 180.17679
• Monoisotopic Mass: 180.07623856
• SMILES: CCC(=O)C(C(=O)[O-])CCC.[Na+]
• Canonical SMILES: CCCC(C(=O)CC)C(=O)[O-].[Na+]
• InChI: InChI=1S/C8H14O3.Na/c1-3-5-6(8(10)11)7(9)4-2;/h6H,3-5H2,1-2H3,(H,10,11);/q;+1/p-1
• InChIKey: ZYNHUWISZOLICF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-oxo-2-propylpentanoate
• IUPAC Traditional name: sodium 3-oxo-2-propylpentanoate
• Synonyms: 3-keto-VPA; 3-oxo-2-propyl-pentanoic Acid Sodium Salt; 2-Propyl-3-oxopentanoic Acid Sodium Salt; 3-Oxodipropylacetic Acid Sodium Salt; 3-Oxovalproic Acid Sodium Salt; 3-Keto Valproic Acid Sodium Salt

Database IDs

• CAS Number: 1184991-15-8
• PubChem SID: 164228039
• PubChem CID: 45039635

CALCULATED PROPERTIES

• Acid pKa: 4.528604
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1168994
• LogD (pH = 7.4): -0.6545409
• Log P: 2.1311677
• Molar Refractivity: 51.7794 cm^3
• Polarizability: 15.9738245 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >300°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - K315500

A 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)