sodium 2-propylpentanoic acid 2-propylpentanoate

• ChemBase ID: 392
• Molecular Formular: C16H31NaO4
• Molecular Mass: 310.40471
• Monoisotopic Mass: 310.21200375
• SMILES: [Na+].OC(=O)C(CCC)CCC.[O-]C(=O)C(CCC)CCC
• Canonical SMILES: CCCC(C(=O)O)CCC.CCCC(C(=O)[O-])CCC.[Na+]
• InChI: InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1
• InChIKey: MSRILKIQRXUYCT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-propylpentanoic acid 2-propylpentanoate
• IUPAC Traditional name: sodium valproic acid valproate; potassium valproic acid dipropylacetate
• Brand Name: Depakote; Depakote CP; Depakote ER; Depakote Sprinkle; Epival
• Synonyms: Depakote; Epival; Divalproex sodium; Valproate semisodium; Divalproex sodium

Database IDs

• CAS Number: 76584-70-8
• PubChem SID: 160963855
• PubChem CID: 23663956

CALCULATED PROPERTIES

• Acid pKa: 5.1443896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2844827
• LogD (pH = 7.4): 0.5629592
• Log P: 2.7984512
• Molar Refractivity: 40.2491 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: sodium

DETAILS

DrugBank - DB00510

Drug information: approved

Selleck Chemicals - S1703

Research Area: Neurological Disease
Biological Activity:
Divalproex sodium consists of a compound of sodium valproate and valproic acid in a 1:1 molar relationship in an enteric coated form. In rare cases, it is also used as a treatment for major depressive disorder, and increasingly taken long-term for prevention of both manic and depressive phases of bipolar disorder, especially the rapid-cycling variant. It is also used in the US for the treatment of epilepsy, chronic pain associated with neuropathy, and migraine headaches. Its chemical name is sodium hydrogen bis(2-propylpentanoate). The extended release formulation allows for a single daily dose. [1]

REFERENCES

• http://en.wikipedia.org/wiki/Valproate_semisodium