3-methyl-4-[(1R)-3-[(2H3)methylamino]-1-phenylpropoxy]phenol

• ChemBase编号: 170134
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c1c(ccc(c1C)O[C@@H](c1ccccc1)CCNC)O
• Canonical SMILES: CNCC[C@H](c1ccccc1)Oc1ccc(cc1C)O
• InChI: InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1
• InChIKey: PPXQPRLGNSJNJM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[(1R)-3-[(^2H₃)methylamino]-1-phenylpropoxy]phenol
• IUPAC传统名: 3-methyl-4-[(1R)-3-[(^2H₃)methylamino]-1-phenylpropoxy]phenol
• 别名: 4-Hydroxyatomoxetine-d3; 3-Methyl-4-(3-methylamino-d3-1-phenyl-propoxy)-phenol; 4'-Hydroxy Atomoxetine-d3

登记号

• PubChem SID: 164226044
• PubChem CID: 45039401

理论计算性质

• Acid pKa: 10.235286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30058643
• LogD (pH = 7.4): 1.1714721
• Log P: 3.0250323
• 摩尔折射率: 81.4159 cm^3
• 极化性: 31.877058 Å^3
• 极化表面积: 41.49 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
• 外观: Light Beige Solid
• 熔点: 121-123°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H802502

A labelled metabolite of Atomoxetine.

参考文献

• Creighton, C.J., et al.: Bioorg. Med. Chem. Lett., 14, 15, 4083 (2004)