3-[2-(ethylamino)-1-hydroxyethyl]phenol hydrochloride

• ChemBase编号: 168794
• 分子式: C10H16ClNO2
• 平均质量: 217.69254
• 单一同位素质量: 217.08695644
• SMILES: c1c(cccc1C(CNCC)O)O.Cl
• Canonical SMILES: CCNCC(c1cccc(c1)O)O.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-2-11-7-10(13)8-4-3-5-9(12)6-8;/h3-6,10-13H,2,7H2,1H3;1H
• InChIKey: KTNROWWHOBZQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethylamino)-1-hydroxyethyl]phenol hydrochloride
• IUPAC传统名: thomasin hydrochloride
• 别名: α-[(Ethylamino)methyl]-3-hydroxybenzenemethanol Hydrochloride; (+/-)-Ethylphenylephrine Hydrochloride; Cardanat; Circupon; Effontil; Effortil; Efortil; Kertasin; Thomasin; Etilefrin Hydrochloride; 3-[2-(ethylamino)-1-hydroxyethyl]phenol hydrochloride

登记号

• CAS号: 534-87-2; 10128-36-6
• MDL号: MFCD00060167
• PubChem SID: 162262926
• PubChem CID: 164652

理论计算性质

• Acid pKa: 9.104648
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.20785
• LogD (pH = 7.4): -1.0651305
• Log P: 0.232892
• 摩尔折射率: 51.998 cm^3
• 极化性: 20.436346 Å^3
• 极化表面积: 52.49 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; Water
• 外观: White Solid
• 熔点: 110 - 112°C; 118-122°C
• 疏水性(logP): 0.441

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

产品相关信息

• 纯度: 95%
• 成盐信息: HCl

详细说明

Toronto Research Chemicals - E932950

Sympathomimetic amine. Used as an antihypotensive.

参考文献

• Coleman, A.J., et al.: Eur. J. Clin. Pharmacol., 8, 41, (1975)
• Taivainen, T., et al.: Acta Anaesthesiol. Scand., 35, 164 (1975)
• Ammirati, F., et al.: Am. J. Cardiol., 86, 472 (2000)