1-(3-amino-1-phenylpropoxy)-4-(trifluoromethyl)benzene

• ChemBase编号: 4462
• 分子式: C16H16F3NO
• 平均质量: 295.2995496
• 单一同位素质量: 295.1183988
• SMILES: FC(F)(F)c1ccc(OC(CCN)c2ccccc2)cc1
• Canonical SMILES: NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2
• InChIKey: WIQRCHMSJFFONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-amino-1-phenylpropoxy)-4-(trifluoromethyl)benzene
• IUPAC传统名: 1-(3-amino-1-phenylpropoxy)-4-(trifluoromethyl)benzene; seproxetine
• 别名: (S)-norfluoxetine; Seproxetine HCL; Seproxetine hydrochloride; Seproxetine hydrochloride (usan); Seproxetine hydrochloride [usan]; UNII-K4QYN23H2N; Seproxetine; Norfluoxetine

登记号

• CAS号: 126924-38-7; 83891-03-6
• PubChem SID: 160967894; 99443277
• PubChem CID: 4541

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7320839
• LogD (pH = 7.4): 1.4558952
• Log P: 3.7406392
• 摩尔折射率: 75.5929 cm^3
• 极化性: 28.61059 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.8
• LOG S: -4.51
• 溶解度: 9.15e-03 g/l

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Light Brown Solid
• 熔点: 105-108°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

DrugBank - DB06731

• Drug Groups: investigational
• Description: Seproxetine, also known as (S)-norfluoxetine, is a selective serotonin reuptake inhibitor (SSRI). It is an active metabolite of fluoxetine. Seproxetine was being investigated by Eli Lilly as an antidepressant but development was never completed and the drug was never marketed.
• Half Life: 4-16 days
• External Links: Wikipedia

Toronto Research Chemicals - N681100

A metabolite of Fluoxetine (F597100), a selective serotonin reuptake inhibitor which is used as an antidepressant.

参考文献

• Wong, D., et al.: J. Pharmacol. Exp. Ther., 193, 804 (1975)
• Thorsen, T., et al.: J. Cancer Clin. Oncol., 18, 333 (1975)
• Howell, A., et al.: Lancet, 365, 60 (1975)