1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethan-1-ol

• ChemBase编号: 128162
• 分子式: C13H18ClF3N2O
• 平均质量: 310.7430296
• 单一同位素质量: 310.10597555
• SMILES: Clc1cc(cc(c1N)C(F)(F)F)C(O)CNC(C)(C)C
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C
• InChI: InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
• InChIKey: JSJCTEKTBOKRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethan-1-ol
• IUPAC传统名: mabuterol
• 别名: 4-Amino-3-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)benzenemethanol; 4-Amino-α-[(tert-butylamino)methyl]-5-(trifluoromethyl)benzene-methanol; Ambuterol; (+/-)-Mabuterol; PB 868Cl; Mabuterol

登记号

• CAS号: 56341-08-3
• PubChem SID: 162222476
• PubChem CID: 3995
• CHEMBL: 86749
• Chemspider ID: 3857
• 医学主题词(MeSH): mabuterol
• 维基百科标题: Mabuterol

理论计算性质

• Acid pKa: 14.064448
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5809687
• LogD (pH = 7.4): 0.41635513
• Log P: 2.6081865
• 摩尔折射率: 74.553 cm^3
• 极化性: 27.68206 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Solid
• 熔点: 85-87°C

安全信息

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

详细说明

Toronto Research Chemicals - M104000

A β2-adrenergic agonist, used as a bronchodilator/antiasthmatic

参考文献

• Murali, S., et al.; Eur. J. Med. Chem., 42, 966 (2007)
• Nielen, M., et al.: Anal. Bioanal. Chem. 391, 199 (2007)
• Shao, B., et al.: Food Chem., 114, 1115 (2007)