4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride

• ChemBase编号: 179700
• 分子式: C13H22ClNO3
• 平均质量: 275.77168
• 单一同位素质量: 275.12882125
• SMILES: c1(cc(ccc1O)C(CNC(C)(C)C)O)CO.Cl
• Canonical SMILES: OCc1cc(ccc1O)C(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C13H21NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,12,14-17H,7-8H2,1-3H3;1H
• InChIKey: OWNWYCOLFIFTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride
• IUPAC传统名: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride
• 别名: Xopenex; Salbutamol; Levalbuterol Hydrochloride

登记号

• CAS号: 18559-94-9
• PubChem SID: 164235610
• PubChem CID: 6452399

理论计算性质

• Acid pKa: 10.121162
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.306487
• LogD (pH = 7.4): -1.3223417
• Log P: 0.34441614
• 摩尔折射率: 67.8709 cm^3
• 极化性: 26.575071 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Beta-Adrenoceptor agonist; Bronchodilator

产品相关信息

• 成盐信息: HCl
• 应用领域: Antiasthmatic agent; Bronchodilator; Muscle relaxant; Topical antiinflammatory agent

参考文献

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