2-[benzyl(methyl)amino]-1-(3-hydroxyphenyl)ethan-1-one hydrochloride

• ChemBase编号: 161929
• 分子式: C16H18ClNO2
• 平均质量: 291.77262
• 单一同位素质量: 291.1026065
• SMILES: c1(cccc(c1)C(=O)CN(Cc1ccccc1)C)O.Cl
• Canonical SMILES: CN(CC(=O)c1cccc(c1)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14;/h2-10,18H,11-12H2,1H3;1H
• InChIKey: QGHUDAOMXLLADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-1-(3-hydroxyphenyl)ethan-1-one hydrochloride
• IUPAC传统名: 2-[benzyl(methyl)amino]-1-(3-hydroxyphenyl)ethanone hydrochloride
• 别名: 1-(3-Hydroxyphenyl)-2-[methyl(phenylmethyl)amino]ethanone Hydrochloride; Phenylephrine Imp. E (EP), Hydrochloride; rac Benzyl Phenylephrone Hydrochloride

登记号

• CAS号: 71786-67-9
• PubChem SID: 162256064
• PubChem CID: 172900

理论计算性质

• Acid pKa: 8.888688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4476894
• LogD (pH = 7.4): 2.714006
• Log P: 2.8432996
• 摩尔折射率: 76.4833 cm^3
• 极化性: 29.482252 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Light-Yellow Solid
• 熔点: 214-216°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B288635

An impurity of Phenylephrine.

参考文献

• Hukki, J., et al.: Acta Chemica Scandinavica, 13, 329 (1959)