4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenol hydrochloride

• ChemBase编号: 166706
• 分子式: C11H18ClNO2
• 平均质量: 231.71912
• 单一同位素质量: 231.1026065
• SMILES: c1c(ccc(c1)C(CNC(C)C)O)O.Cl
• Canonical SMILES: OC(c1ccc(cc1)O)CNC(C)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9;/h3-6,8,11-14H,7H2,1-2H3;1H
• InChIKey: KTOGVIILDSYTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenol hydrochloride
• IUPAC传统名: 4-[1-hydroxy-2-(isopropylamino)ethyl]phenol hydrochloride
• 别名: 4-Hydroxy-α-[[(1-methylethyl)amino]methyl]benzenemethanol Hydrochloride; (+/-)-p-Hydroxy-α-[(isopropylamino)methyl]benzyl Alcohol Hydrochloride; (+/-)-1-(4-Hydroxyphenyl)-2-isopropylaminoethanol Hydrochloride; Detenerol Hydrochloride; dl-1-(4-Hydroxyphenyl)-2-(isopropylamino)ethanol Hydrochloride; Deterenol Hydrochloride

登记号

• CAS号: 23239-36-3
• PubChem SID: 162260839
• PubChem CID: 168902

理论计算性质

• Acid pKa: 9.227796
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8099933
• LogD (pH = 7.4): -0.76390666
• Log P: 0.6285418
• 摩尔折射率: 56.4168 cm^3
• 极化性: 22.27914 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

详细说明

Toronto Research Chemicals - D297950

An effective, nonmydriatic and nonmiotic hypotensive agent with intraocular pressure (IOP) effects similar to epinephrine bitartrate in rhesus monkeys when administered at approx. twice the concentration of epinephrine used clinically.

参考文献

• Williams, L.T., et al.: J. Biol. Chem., 251, 6915 (1976)