2-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-amine hydrochloride

• ChemBase编号: 172908
• 分子式: C16H20ClNO2
• 平均质量: 293.7885
• 单一同位素质量: 293.11825657
• SMILES: c1c(c(ccc1CCN)OCc1ccccc1)OC.Cl
• Canonical SMILES: NCCc1ccc(c(c1)OC)OCc1ccccc1.Cl
• InChI: InChI=1S/C16H19NO2.ClH/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14;/h2-8,11H,9-10,12,17H2,1H3;1H
• InChIKey: OPGMJXDCEQHKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-amine hydrochloride
• IUPAC传统名: 2-[4-(benzyloxy)-3-methoxyphenyl]ethanamine hydrochloride
• 别名: 3-Methoxy-4-(phenylmethoxy)benzeneethanamine Hydrochloride; 4-(Benzyloxy)-3-methoxyphenethylamine Hydrochloride; 2-(4-Benzyloxy-3-methoxyphenyl)ethylamine Hydrochloride; β-(4-Benzyloxy-3-methoxyphenyl)ethylamine Hydrochloride; 3-Methoxy-4-(benzyloxy)phenethylamine Hydrochloride

登记号

• CAS号: 1860-57-7
• PubChem SID: 164228818
• PubChem CID: 200381

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2131901
• LogD (pH = 7.4): 0.49010992
• Log P: 2.796806
• 摩尔折射率: 76.8254 cm^3
• 极化性: 30.10507 Å^3
• 极化表面积: 44.48 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: 175-177°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M261250

A phenylethylamine derivative with radioprotective and pharmacological properties.

参考文献

• Kroncke, K., et al.: Biol. Chem., 376, 327 (1995)
• Reif, A., et al.: J. Biol. Chem., 274, 2492 (1995)
• Alderton, W., et al.: Biochem. J., 357, 593 (1995)