2-[(3,3,3-2H3)propyl](5,5,5-2H3)pentanoic acid

• ChemBase编号: 179286
• 分子式: C8H16O2
• 平均质量: 144.21144
• 单一同位素质量: 144.11502975
• SMILES: C(CCC)(CCC)C(=O)O
• Canonical SMILES: CCCC(C(=O)O)CCC
• InChI: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
• InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,3,3-^2H₃)propyl](5,5,5-^2H₃)pentanoic acid
• IUPAC传统名: 2-[(3,3,3-^2H₃)propyl](5,5,5-^2H₃)pentanoic acid
• 别名: 2-(Propyl-3,3,3-d3)pentanoic-5,5,5-d3 Acid; 2-Propylvaleric Acid-d6; 4-Heptanecarboxylic Acid-d6; 44089-d6; DPA-d6; Depakine-d6; Dipropylacetic Acid-d6; Ergenyl-d6; Mylproin-d6; NSC 93819-d6; Valproic Acid-d6

登记号

• CAS号: 87745-18-4
• PubChem SID: 164235196
• PubChem CID: 159148

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: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colorless to Pale Yellow Oil
• 沸点: 220°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - V094752

Antiepileptic; increases levels of -aminobutyric acid(GABA) in the brain. Anticonvulsant that also has efficacy as a mood stabilizer in bipolar disorder.

参考文献

• Chang, Z.L., et al.: Anal. Profiles Drug Subs., 8, 529 (1979)
• Della Paschoa, O.E., et al.: Br. J. Pharmacol., 125, 1610 (1979)
• Grimes, C.A., et al.: J. Neirochem., 73, 1384 (1979)
• Loscher, W., Prog. Neurobiol., 58, 31 (1979)