4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid

• ChemBase编号: 179710
• 分子式: C13H23NO7S
• 平均质量: 337.38922
• 单一同位素质量: 337.11952308
• SMILES: S(=O)(=O)(O)O.c1(cc(ccc1O)[C@@H](CNC(C)(C)C)O)CO
• Canonical SMILES: OS(=O)(=O)O.OCc1cc(ccc1O)[C@@H](CNC(C)(C)C)O
• InChI: InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
• InChIKey: OVICLFZZVQVVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid
• IUPAC传统名: 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; sulfuric acid
• 别名: Albuterol Sulfate; Salbutamol Sulphate

登记号

• CAS号: 51022-70-9
• PubChem SID: 164235620
• PubChem CID: 71753042

理论计算性质

• 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
• Acid pKa: 10.121162
• 质子受体: 4

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: H2SO4
• 应用领域: Antiasthmatic agent; Bronchodilator; Muscle relaxant; Topical antiinflammatory agent

参考文献

• Collin, D.T. et al., J. Med. Chem., 1970, 13, 674, (synth)
• Hartley, D. et al., J. Med. Chem., 1971, 14, 895, (abs config)
• Beale, J.P. et al., Cryst. Struct. Commun., 1972, 1, 71, (cryst struct)
• Hawkins, C.J. et al., J. Med. Chem., 1973, 16, 856, (synth, isom)
• Brittain, R.T. et al., Pharmacol. Biochem. Prop. Drug Subst., 1977, 1, 257, (rev, pharmacol)
• Pasaribu, S.J. et al., Aust. J. Chem., 1978, 31, 2629, (cmr)
• Aboul-Enein, H.Y. et al., Anal. Profiles Drug Subst., 1981, 10, 665, (rev, synth, anal)
• Ahrens, R.C. et al., Pharmacotherapy (Carlisle, Mass.), 1984, 4, 105, (rev, pharmacol)
• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 2937
• Libretto, S.E. et al., Arch. Toxicol., 1994, 68, 213, (tox, rev)
• Johnson, M. et al., Asthma and Rhinitis, (Eds. Busse, W.W. et al), Blackwell Science, 1995, 1278, (rev)
• Effenberger, F. et al., J.O.C., 1997, 62, 3867, (synth)
• Regla, I. et al., Synth. Commun., 1997, 27, 817-823, (synth, pmr, cmr)
• Handley, D.A. et al., Expert Opin. Invest. Drugs, 1998, 7, 2027
• J. Allergy Clin. Immunol., 1999, 104, S31-S41; S61-S68; S69-S76; S77-S84
• Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 758
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BQF500; SAF400