2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol

• ChemBase编号: 78424
• 分子式: C10H15NO3
• 平均质量: 197.231
• 单一同位素质量: 197.10519335
• SMILES: O(c1ccc(cc1C(CN)O)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(CN)O)OC
• InChI: InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
• InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol
• IUPAC传统名: 2-amino-1-(2,5-dimethoxyphenyl)ethanol
• 别名: 2-amino-1-(2,5-dimethoxyphenyl)ethanol; 2-Amino-1-(2,5-dimethoxyphenyl)ethan-1-ol; 2,5-Dimethoxy-beta-hydroxyphenethylamine; alpha-(Aminomethyl)-2,5-dimethoxybenzyl alcohol; 1-(2’,5’-Dimethoxyphenyl)-2-aminoethanol; α-(Aminomethyl)-2,5-dimethoxy-benzyl Alcohol; α-(Aminomethyl)-2,5-dimethoxy-benzenemethanol; de-Glymidodrine, Desglymidodrine; ST 1059(Desglymidodrine)

登记号

• CAS号: 3600-87-1
• MDL号: MFCD03701227
• PubChem SID: 162043191
• PubChem CID: 43260

理论计算性质

• Acid pKa: 13.820277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7613997
• LogD (pH = 7.4): -1.4760525
• Log P: 0.15333678
• 摩尔折射率: 53.4203 cm^3
• 极化性: 21.18899 Å^3
• 极化表面积: 64.71 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
• 外观: White Solid
• 熔点: 146-150°C dec.; 96 - 98°C
• 疏水性(logP): 0.283

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - S686650

A metabolite of Midodrine. It induces alpha-adrenergic receptor stimulation of both arterial and venous systems without direct central nervous systme of cardiac effects.

参考文献

• Zachariah, P.K., et al.: Clin. Pharm. & Thera., 39, 5, 586 (1986)