(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentan-1-ol

• ChemBase编号: 166438
• 分子式: C14H19F3N2O2
• 平均质量: 304.3080696
• 单一同位素质量: 304.13986252
• SMILES: c1cc(ccc1/C(=N/OCCN)/CCCCO)C(F)(F)F
• Canonical SMILES: NCCO/N=C(/c1ccc(cc1)C(F)(F)F)\CCCCO
• InChI: InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/b19-13+
• InChIKey: GCSLDHTZSDNYEC-CPNJWEJPSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentan-1-ol
• IUPAC传统名: (5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentan-1-ol
• 别名: (1E)-5-Hydroxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime; Fluvoxamino Acid; EP Impurity G; Desmethyl Fluvoxamine

登记号

• CAS号: 192876-02-1
• PubChem SID: 162260571
• PubChem CID: 46781165

理论计算性质

• Acid pKa: 16.918608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78957534
• LogD (pH = 7.4): 0.40444613
• Log P: 2.152193
• 摩尔折射率: 74.4459 cm^3
• 极化性: 27.872149 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White to Beige Solid
• 熔点: 74-76°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D291630

Major metabolite of Fluvoxamine (FLV).

参考文献

• Spigset, O., et al.: Eur. J. Clin. Pharmacol., 54, 943 (1999)
• Kunii, T., et al.: Ther. Drug Monit., 27, 349 (1999)
• Fukasawa, T., et al.: Ther. Drug Monit., 28, 308 (2006)