5-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)benzene-1,3-diol

• ChemBase编号: 178165
• 分子式: C12H19NO3
• 平均质量: 225.28416
• 单一同位素质量: 225.13649347
• SMILES: c1c(cc(cc1C(CNC(C)(C)C)O)O)O
• Canonical SMILES: OC(c1cc(O)cc(c1)O)CNC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
• InChIKey: XWTYSIMOBUGWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol
• IUPAC传统名: 5-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol
• 别名: 2-tert-Butylamino-d9-1-(3,5-dihydroxyphenyl)ethanol; Brethaire-d9; Brethine-d9; Butaliret-d9; Monovent-d9; Terbasmin-d9; Terbul-d9; Terbutaline-d9

登记号

• CAS号: 1189658-09-0
• PubChem SID: 164234075
• PubChem CID: 45040471

理论计算性质

• Acid pKa: 8.85872
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.8226097
• LogD (pH = 7.4): -0.726437
• Log P: 0.44103742
• 摩尔折射率: 63.0359 cm^3
• 极化性: 24.725668 Å^3
• 极化表面积: 72.72 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: Ethanol; Methanol
• 外观: Tan to Light Brown Solid
• 熔点: 99-102°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T109752

A B-Adrenergic receptor agonist. A Bronchodilator.

参考文献

• Akhtar, S., et al.: J. Vet. Pharmacol. Ther., 21, 388 (1998)
• Kasprowicz, D.J., et al.: J. Immunol., 165, 680 (2000)