sodium trifluoro(1,2-13C2)acetate

• ChemBase编号: 177822
• 分子式: C2F3NaO2
• 平均质量: 137.99048928
• 单一同位素质量: 137.98151786
• SMILES: [O-][13C](=O)[13C](F)(F)F.[Na+]
• Canonical SMILES: [O-][13C](=O)[13C](F)(F)F.[Na+]
• InChI: InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1/i1+1,2+1
• InChIKey: UYCAUPASBSROMS-AWQJXPNKSA-M

名称和登记号

名称

• IUPAC标准名: sodium trifluoro(1,2-^1^3C₂)acetate
• IUPAC传统名: sodium trifluoro(1,2-^1^3C₂)acetate
• 别名: Depacon; Depakin; Depakine; Epilim; Ergenyl; Leptilan; Orfiril; Sodium Valproate; Trifluoroacetic Acid-13C2 Sodium Salt; Sodium Trifluoromethanecarboxylate-13C2; Sodium Trifluoroacetate-13C2

登记号

• CAS号: 1069-66-5
• PubChem SID: 164233732
• PubChem CID: 71752219

理论计算性质

• Acid pKa: 0.9503416
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• 摩尔折射率: 24.491 cm^3
• 极化性: 5.106112 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: White Solid
• 熔点: >320°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - S674500

Antiepileptic; increases levels of GABA in the brain.

Toronto Research Chemicals - S673752

Labelled Sodium Trifluoroacetate, a compound used as an intermediate for various pharmaceutical, agricultural and chemical applications.

参考文献

• Chang, Z.L., et al.: Anal. Profiles Drug Subs., 8, 529 (1979)
• Nau, H., et al.: Pharmacol. Toxicol., 69, 310 (1979)
• Loscher, W., et al.: Prog. Neurobiol., 58, 31 (1999)