1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol

• ChemBase编号: 1216
• 分子式: C12H18Cl2N2O
• 平均质量: 277.19012
• 单一同位素质量: 276.07961857
• SMILES: Clc1cc(C(O)CNC(C)(C)C)cc(Cl)c1N
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C
• InChI: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
• InChIKey: STJMRWALKKWQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol
• IUPAC传统名: clenbuterol (product); clenbuterol
• 商标名: Planipart
• 别名: Clenbuterolum [inn-latin]; Clenbuterol; (αS)-4-Amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol; (+)-Clenbuterol; (S)-Clenbuterol; (S)-(+)-Clenbuterol

登记号

• CAS号: 50499-60-0; 37148-27-9
• PubChem SID: 46508373; 160964676
• PubChem CID: 2783

理论计算性质

JChem

• Acid pKa: 14.0623045
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.854669
• LogD (pH = 7.4): 0.1435546
• Log P: 2.3343828
• 摩尔折射率: 73.3841 cm^3
• 极化性: 28.41921 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -3.39
• 溶解度: 1.12e-01 g/l

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 125-128°C

安全信息

• 保存条件: Refrigerator

详细说明

DrugBank - DB01407

• Drug Groups: approved
• Description: A substituted phenylaminoethanol that has beta-2 adrenomimetic properties at very low doses. It is used as a bronchodilator in asthma. [PubChem]
• Indication: Used as a bronchodilator in the treatment of asthma patients.
• Pharmacology: Clenbuterol is a substituted phenylaminoethanol that has beta-2 adrenomimetic properties at very low doses. It is used as a bronchodilator in asthma. Although approved for use in some countries, as of fall, 2006, clenbuterol is not an ingredient of any therapeutic drug approved by the U.S. Food and Drug Administration.
• Affected Organisms: Humans and other mammals
• Absorption: 89-98% orally
• Half Life: 36-39 hours
• External Links: Wikipedia

Toronto Research Chemicals - C569995

(S)-Enantiomer of Clenbuterol. Substituted phenylethanolamine with β2 sympathomimetic activity. Bronchodilator.

参考文献

• Tschan, M., et al.: Eur. J. Clin. Pharmacol., 15, 159 (1979)
• Pasotti, C., et al.: Int. J. Clin. Pharmacol. Biopharm., 17, 176 (1979)