sodium 2-propylpentanoate

• ChemBase编号: 103527
• 分子式: C8H15NaO2
• 平均质量: 166.19327
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: sodium 2-propylpentanoate
• IUPAC传统名: sodium valproate; potassium dipropylacetate
• 别名: 丙戊酸 钠盐; 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

登记号

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

理论计算性质

• Acid pKa: 5.1443896
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2844827
• LogD (pH = 7.4): 0.5629592
• Log P: 2.7984512
• 摩尔折射率: 51.0862 cm^3
• 极化性: 15.86637 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL

安全信息

• 保存条件: Room Temperature (15-30°C), Store Under Nitrogen
• RTECS编号: YV7876000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R:22
• 安全公开号: 36/37; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98%; 95+%

详细说明

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.

参考文献

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