[2-(3,4-dimethoxyphenyl)ethyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine hydrochloride

• ChemBase编号: 176455
• 分子式: C21H30ClNO3
• 平均质量: 379.9208
• 单一同位素质量: 379.19142151
• SMILES: c1(ccc(cc1OC)CCNC(COc1c(cccc1C)C)C)OC.Cl
• Canonical SMILES: COc1cc(CCNC(COc2c(C)cccc2C)C)ccc1OC.Cl
• InChI: InChI=1S/C21H29NO3.ClH/c1-15-7-6-8-16(2)21(15)25-14-17(3)22-12-11-18-9-10-19(23-4)20(13-18)24-5;/h6-10,13,17,22H,11-12,14H2,1-5H3;1H
• InChIKey: KNMNNEPMKDJBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine hydrochloride
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine hydrochloride
• 别名: N-[2-(2,6-Dimethylphenoxy)-1-methylethyl]-3,4-dimethoxy-benzeneethanamine Hydrochloride; M 85002; Phenoprolamine Hydrochloride

登记号

• CAS号: 93933-71-2
• PubChem SID: 164232365
• PubChem CID: 10068314

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3948164
• LogD (pH = 7.4): 2.3290296
• Log P: 4.5923805
• 摩尔折射率: 102.0408 cm^3
• 极化性: 39.83402 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 160-162°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P297500

It is a novel compound that is used for the treatment of hypertension.

参考文献

• Shibata, S., et al.: Eur. J. Pharmacol., 221, 255 (1992)
• White, B., et al.: J. Neurol. Sci., 179, 1 (1992)
• Zhang, Y., et al.: Neuroscience, 125, 625 (1992)
• Yanpallewara, S., et al.: Pharmacol. Biochem., 79, 155 (1992)