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

• ChemBase编号: 70512
• 分子式: C17H22ClNO
• 平均质量: 291.81568
• 单一同位素质量: 291.13899201
• SMILES: C(C[C@@H](Oc1c(cccc1)C)c1ccccc1)NC.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: methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
• IUPAC传统名: atomoxetine hydrochloride
• 别名: (R)-N-Methyl-3-phenyl-3-(o-tolyloxy)-propan-1-amine hydrochloride; (R)-N-Methyl-γ-(2-methyl-phenoxy)benzenepropanamine hydrochloride; Atomoxetine hydrochloride; (R)-Tomoxetine hydrochloride; (R)-N-Methyl-(2-methylphenoxy)benzenepropanamine Hydrochloride; R-Tomexetine Hydrochloride; Tomoxetine Hydrochloride; LY 139603; Strattera; Atomoxetine Hydrochloride; Atomoxetine HCl

登记号

• CAS号: 82248-59-7
• MDL号: MFCD06410992
• PubChem SID: 162036227; 24278760
• PubChem CID: 54840

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: DMSO; Methanol
• 外观: solid; White Solid
• 熔点: 167-169°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 作用靶点: 5-HT Receptor

产品相关信息

• 纯度: 95+%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C17H21NO · HCl

详细说明

Sigma Aldrich - T7947

Biochem/physiol Actions
Norepinephrine uptake blocker.

Toronto Research Chemicals - A791400

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)