2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethan-1-one

• ChemBase编号: 161583
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: c1c(c(cc(c1)C(=O)CN(Cc1ccccc1)C)O)O
• Canonical SMILES: CN(CC(=O)c1ccc(c(c1)O)O)Cc1ccccc1
• InChI: InChI=1S/C16H17NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,18-19H,10-11H2,1H3
• InChIKey: LVERDXLUFRHUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
• 别名: 1-(3,4-Dihydroxyphenyl)-2-[methyl(phenylmethyl)amino]ethanone; α-Benzylmethylamino-3,4-dihydroxyacetophenone; 2-(Benzylmethylamino)-3',4'-dihydroxyacetophenone

登记号

• CAS号: 36467-25-1
• PubChem SID: 162255718
• PubChem CID: 11254260

理论计算性质

• Acid pKa: 7.909081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1473294
• LogD (pH = 7.4): 2.2894368
• Log P: 2.2339637
• 摩尔折射率: 78.4642 cm^3
• 极化性: 30.071894 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B285620

Ephedrine intermediate.