(2H3)methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride

• ChemBase编号: 160857
• 分子式: C17H22ClNO
• 平均质量: 291.81568
• 单一同位素质量: 291.13899201
• SMILES: c1cccc(c1C)O[C@H](CCNC)c1ccccc1.Cl
• Canonical SMILES: CNCC[C@H](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/t17-;/m1./s1
• InChIKey: LUCXVPAZUDVVBT-UNTBIKODSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
• IUPAC传统名: (^2H₃)methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
• 别名: (R)-N-(Methyl-d3)-(2-methylphenoxy)benzenepropanamine Hydrochloride; R-Tomexetine-d3 Hydrochloride; Tomoxetine-d3 Hydrochloride; LY 139603-d3; Strattera-d3; Atomoxetine-d3, Hydrochloride

登记号

• PubChem SID: 162254992
• PubChem CID: 46780488

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: Off-White Solid
• 熔点: 168-170°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A791402

Labelled Atomoxetine, a Norepinephrine reuptake inhibitor.

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)