1-(4-amino-3,5-dichlorophenyl)-2-[(2-methylpentan-2-yl)amino]ethan-1-ol hydrochloride

• ChemBase编号: 164827
• 分子式: C14H23Cl3N2O
• 平均质量: 341.70422
• 单一同位素质量: 340.08759641
• SMILES: c1(c(c(cc(c1)C(CNC(CCC)(C)C)O)Cl)N)Cl.Cl
• Canonical SMILES: CCCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C.Cl
• InChI: InChI=1S/C14H22Cl2N2O.ClH/c1-4-5-14(2,3)18-8-12(19)9-6-10(15)13(17)11(16)7-9;/h6-7,12,18-19H,4-5,8,17H2,1-3H3;1H
• InChIKey: LWYHDYUHQSUDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-3,5-dichlorophenyl)-2-[(2-methylpentan-2-yl)amino]ethan-1-ol hydrochloride
• IUPAC传统名: 1-(4-amino-3,5-dichlorophenyl)-2-[(2-methylpentan-2-yl)amino]ethanol hydrochloride
• 别名: 4-Amino-3,5-dichloro-α-[[(4-hydroxycyclohexyl)amino]methyl]benzenemethanol; Clencyclohexerol

登记号

• CAS号: 157877-79-7
• PubChem SID: 162258961
• PubChem CID: 71314892

理论计算性质

• Acid pKa: 14.062477
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.09563362
• LogD (pH = 7.4): 0.95601773
• Log P: 3.3014739
• 摩尔折射率: 82.5091 cm^3
• 极化性: 32.091015 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Methanol
• 外观: Beige to Pale Orange Solid
• 熔点: 63-67°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - C572500

An analog of Clenbuterol, a β-agonist which can be used as a growth promoter in farm animals.

参考文献

• Maistro, S., et al.: Lancet, 346, 180 (1995)
• Vanoosthuyze, K., et al.: J. Agric. Food Chem., 45, 3129 (1995)
• Fiori, M., et al.: Anal. Chim. Acta, 529, 207 (1995)
• Salquebre, G., et al.: J. Anal. Toxicol., 31, 114 (1995)