4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol

• ChemBase编号: 106
• 分子式: C13H21NO3
• 平均质量: 239.31074
• 单一同位素质量: 239.15214354
• SMILES: OC(C(NC(C)C)CC)c1cc(O)c(O)cc1
• Canonical SMILES: CCC(C(c1ccc(c(c1)O)O)O)NC(C)C
• InChI: InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
• InChIKey: HUYWAWARQUIQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol
• IUPAC传统名: isoetarine
• 商标名: Beta-2; Bronkometer; Bronkosol; Dey-Lute Isoetharine; Dilabron; Etyprenaline; Isoetarin; Isoetarine; Isoetharine HCl S/F; Neoisuprel
• 别名: Isoetarina [INN-Spanish]; Isoetarinum [INN-Latin]; Isoetharine Hcl; Isoetharine mesylate; Isoetharine

登记号

• CAS号: 530-08-5
• PubChem SID: 46505384; 160963569
• PubChem CID: 3762

理论计算性质

JChem

• Acid pKa: 10.005785
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.1862651
• LogD (pH = 7.4): -0.22287796
• Log P: 1.0474801
• 摩尔折射率: 67.3405 cm^3
• 极化性: 26.567184 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

ALOGPS 2.1

• Log P: 0.63
• LOG S: -1.88
• 溶解度: 3.18e+00 g/l

分子性质

理化性质

• 溶解度: Appreciable
• 疏水性(logP): 2.2

详细说明

DrugBank - DB00221

• Drug Groups: approved
• Description: Isoetharine is a selective adrenergic beta-2 agonist used as fast acting bronchodilator for emphysema, bronchitis and asthma. [PubChem]
• Indication: For the treatment of asthma, wheezing, and chronic asthmatic bronchitis.
• Pharmacology: Isoetharine is a relatively selective beta2-adrenergic bronchodilator. Isoetharine is indicated for the relief of bronchospasm associated with chronic obstructive pulmonary disease. Adrenergic bronchodilators are breathed in through the mouth to open up the bronchial tubes (air passages) of the lungs.
• Toxicity: Signs of overdose include tachycardia, palpitations, nausea, headache, and epinephrine-like side effects.
• Affected Organisms: Humans and other mammals
• References: Emerman CL, Cydulka RK, Effron D, Lukens TW, Gershman H, Boehm SP: A randomized, controlled comparison of isoetharine and albuterol in the treatment of acute asthma. Ann Emerg Med. 1991 Oct;20(10):1090-3. [Pubmed]
• External Links: Wikipedia; Drugs.com

参考文献

• Emerman CL, Cydulka RK, Effron D, Lukens TW, Gershman H, Boehm SP: A randomized, controlled comparison of isoetharine and albuterol in the treatment of acute asthma. Ann Emerg Med. 1991 Oct;20(10):1090-3. Pubmed