1-[(1S)-3-chloro-1-phenylpropoxy]-2-methylbenzene

• ChemBase编号: 164558
• 分子式: C16H17ClO
• 平均质量: 260.75858
• 单一同位素质量: 260.09679284
• SMILES: c1cccc(c1)[C@H](CCCl)Oc1ccccc1C
• Canonical SMILES: ClCC[C@@H](c1ccccc1)Oc1ccccc1C
• InChI: InChI=1S/C16H17ClO/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1
• InChIKey: SQDWIPMYVBCJJX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S)-3-chloro-1-phenylpropoxy]-2-methylbenzene
• IUPAC传统名: 1-[(1S)-3-chloro-1-phenylpropoxy]-2-methylbenzene
• 别名: 1-[(1S)-3-Chloro-1-phenylpropoxy]-2-methylbenzene; (S)-3-Chloro-1-phenyl-1-[2-methyl-phenoxyl]propane

登记号

• CAS号: 114446-50-3
• PubChem SID: 162258693
• PubChem CID: 11402734

理论计算性质

• Log P: 4.8376856
• 摩尔折射率: 76.0539 cm^3
• 极化性: 29.708866 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.8376856
• LogD (pH = 7.4): 4.8376856

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Hexane; Methanol
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - C379563

A chiral intermediate of Desmethyl atomoxetine.

参考文献

• Sauer, J., et al.: Drug Metab. Dispos., 31, 98 (2003)