methyl[3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride

• ChemBase编号: 160856
• 分子式: C17H22ClNO
• 平均质量: 291.81568
• 单一同位素质量: 291.13899201
• SMILES: c1cccc(c1C)OC(CCNC)c1ccccc1.Cl
• Canonical SMILES: CNCCC(c1ccccc1)Oc1ccccc1C.Cl
• InChI: InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H
• InChIKey: LUCXVPAZUDVVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
• IUPAC传统名: atomoxetine hydrochloride
• 别名: N-Methyl-γ-(2-methylphenoxy)benzenepropanamine Hydrochloride; N-Methyl-3-(2-methylphenoxy)-3-phenylpropylamine Hydrochloride; (+/-)-Tomoxetine Hydrochloride; LY 135252; rac Atomoxetine Hydrochloride

登记号

• CAS号: 82857-40-7
• PubChem SID: 162254991
• PubChem CID: 6850812

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6029279
• LogD (pH = 7.4): 1.4627138
• Log P: 3.8087924
• 摩尔折射率: 79.435 cm^3
• 极化性: 31.315735 Å^3
• 极化表面积: 21.26 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: Chloroform; Methanol
• 外观: Pale Beige Solid
• 熔点: 124-126°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A791390

A compound active at novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases.

参考文献

• Farid, N.A., et al.: J. Clin. Pharmacol., 25, 296 (1985)
• Gehlert, D.R., et al.: J. Neurochem., 64, 2792 (1985)
• Hwamg. et al.: Neurosci. Lett., 265, 151 (1985)
• Ring, B.J., et al.: Drug Metab. Dispos., 30, 319 (1985)