4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol hydrochloride

• ChemBase编号: 172797
• 分子式: C10H16ClNO3
• 平均质量: 233.69194
• 单一同位素质量: 233.08187106
• SMILES: c1(c(ccc(c1)C(CNC)O)O)OC.Cl
• Canonical SMILES: CNCC(c1ccc(c(c1)OC)O)O.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2;/h3-5,9,11-13H,6H2,1-2H3;1H
• InChIKey: HRIQFVCFOPJYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol hydrochloride
• IUPAC传统名: (+/-)-metanephrine hydrochloride
• 别名: 4-Hydroxy-3-methoxy-α-[(methylamino)methyl]benzenemethanol Hydrochloride; α-[(Methylamino)methyl]-vanillyl Alcohol Hydrochloride; (±)-Metanephrine Hydrochloride; 3-Methoxyadrenaline Hydrochloride; 3-O-Methylepinephrine Hydrochloride; Metadrenaline Hydrochloride; rac Metanephrine Hydrochloride Salt

登记号

• CAS号: 881-95-8
• PubChem SID: 164228707
• PubChem CID: 102502

理论计算性质

• Acid pKa: 10.051413
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7117598
• LogD (pH = 7.4): -1.5211581
• Log P: -6.810773E-4
• 摩尔折射率: 53.7126 cm^3
• 极化性: 21.12043 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 151-154°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere
• 保存注意事项: Hygroscopic

详细说明

Toronto Research Chemicals - M258760

A metabolite of Epinephrine (E588585). A naturraly occurring derivative of Epinephrine, found in urine and in certain tissues.

参考文献

• Eisenhofer, G., et al.: J. Clin. Endocrinol. Metab., 82, 3864 (1997)
• Akiyama, T., et al.: Cardiovasc. Res., 49, 78 (1997)
• Burke, W., et al.: Brain Res., 891, 218 (1997)