sodium 2-propylpentanoate

• ChemBase ID: 103527
• Molecular Formular: C8H15NaO2
• Molecular Mass: 166.19327
• Monoisotopic Mass: 166.096974
• SMILES: [Na+].CCCC(CCC)C(=O)[O-]
• Canonical SMILES: CCCC(C(=O)[O-])CCC.[Na+]
• InChI: InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
• InChIKey: AEQFSUDEHCCHBT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-propylpentanoate
• IUPAC Traditional name: sodium valproate; potassium dipropylacetate
• Synonyms: Sodium valproate; Valproic acid sodium salt; 2-propylpentanoic Acid Sodium; 2-Propyl pentanoic acid; Valproic acid sodium salt; Sodium 2-propylpentanoate; SODIUM VALPROATE; Sodium 2-propylpentanoate; 2-[5-[(3-Methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]acetic Acid; SU 88; Solon; Sofalcone; 丙戊酸 钠盐

Database IDs

• CAS Number: 64506-49-6; 1069-66-5
• EC Number: 213-961-8
• MDL Number: MFCD00078604
• PubChem SID: 24277744; 162103008
• PubChem CID: 16760703

CALCULATED PROPERTIES

• Acid pKa: 5.1443896
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2844827
• LogD (pH = 7.4): 0.5629592
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL

Safety Information

• Storage Condition: Room Temperature (15-30°C), Store Under Nitrogen
• RTECS: YV7876000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36/37; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 95+%

DETAILS

MP Biomedicals - 02152064

Sodium salt
White crystalline powder

Sigma Aldrich - P4543

Biochem/physiol Actions
Anti-convulsant that also has efficacy as a mood stabilizer in bipolar disorder.

Toronto Research Chemicals - S675500

Sofalcone is a substituted chalcone with anti-ulcer activity.

REFERENCES

• Matsuo, Y., et al.: Arzneim. Forsch., 33, 242 (1983)
• Suwa, T., et al.: Jpn. J. Pharmacol., 35, 47 (1983)