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

• ChemBase编号: 132717
• 分子式: C16H17ClF3NO
• 平均质量: 331.7604896
• 单一同位素质量: 331.09507651
• SMILES: c1ccc(cc1)C(CCN)Oc1ccc(cc1)C(F)(F)F.Cl
• Canonical SMILES: NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C16H16F3NO.ClH/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;1H
• InChIKey: GMTWWEPBGGXBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-amino-1-phenylpropoxy)-4-(trifluoromethyl)benzene hydrochloride
• IUPAC传统名: seproxetine hydrochloride
• 别名: (±)-γ-(4-Trifluoromethylphenoxy)benzenepropanamine hydrochloride; Norfluoxetine hydrochloride

登记号

• CAS号: 57226-68-3
• MDL号: MFCD01321043
• PubChem SID: 24894760; 162226994
• PubChem CID: 151371

理论计算性质

• 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

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL; H2O: >4 mg/mL
• 外观: yellow solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97%

详细说明

Sigma Aldrich - F133

Caution
Hygroscopic, photosensitive
Legal Information
Sold under license from Eli Lilly and Company.
Biochem/physiol Actions
Fluoxetine metabolite; more potent inhibitor of serotonin uptake than fluoxetine with a half-life in vivo of 5-7 days.