4-aminohex-5-enoic acid hydrochloride

• ChemBase编号: 179452
• 分子式: C6H12ClNO2
• 平均质量: 165.61798
• 单一同位素质量: 165.05565631
• SMILES: C(CC(C=C)N)C(=O)O.Cl
• Canonical SMILES: NC(C=C)CCC(=O)O.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-2-5(7)3-4-6(8)9;/h2,5H,1,3-4,7H2,(H,8,9);1H
• InChIKey: FBNKOYLPAMUOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-aminohex-5-enoic acid hydrochloride
• IUPAC传统名: vigabatrin hydrochloride
• 别名: 4-Amino-5-hexenoic Acid Hydrochloride; (±)-4-Amino-5-hexenoic Acid Hydrochloride; (±)-γ-Vinyl GABA Hydrochloride; rac-Vigabatrin Hydrochloride

登记号

• PubChem SID: 164235362
• PubChem CID: 71666447

理论计算性质

• Acid pKa: 4.608113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1360347
• LogD (pH = 7.4): -2.0948071
• Log P: -2.0949147
• 摩尔折射率: 34.2907 cm^3
• 极化性: 13.588985 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale Beige Thick Oil

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - V253010

A novel antiepileptic drug. Antidepressant; antipsychotic; anxiolytic.

参考文献

• Vajda, F., et al.: Clin. Neurosci., 7, 88 (2000)
• Beghi, E., et al.: Lancet. Neurol., 3, 618 (2000)
• Sagirli, O., et al.: J. Pharmaceut. Biomed., 42, 618 (2000)