sodium 2-propylpentanoic acid 2-propylpentanoate

• ChemBase编号: 392
• 分子式: C16H31NaO4
• 平均质量: 310.40471
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: sodium 2-propylpentanoic acid 2-propylpentanoate
• IUPAC传统名: sodium valproic acid valproate; potassium valproic acid dipropylacetate
• 商标名: Depakote; Depakote CP; Depakote ER; Depakote Sprinkle; Epival
• 别名: Depakote; Epival; Divalproex sodium; Valproate semisodium; Divalproex sodium

登记号

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

理论计算性质

• Acid pKa: 5.1443896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2844827
• LogD (pH = 7.4): 0.5629592
• Log P: 2.7984512
• 摩尔折射率: 40.2491 cm^3
• 极化性: 15.977569 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: sodium

详细说明

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]

参考文献

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