5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)(2H6)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide

• ChemBase编号: 168908
• 分子式: C17H22BrNO4
• 平均质量: 384.26488
• 单一同位素质量: 383.07322019
• SMILES: c1c(cc(cc1O)C(CNC(Cc1ccc(cc1)O)C)O)O.Br
• Canonical SMILES: CC(Cc1ccc(cc1)O)NCC(c1cc(O)cc(c1)O)O.Br
• InChI: InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H
• InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide
• IUPAC传统名: 5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide
• 别名: 5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl-d6]-1,3-benzenediol Hydrobromide; 1-(3,5-Dihydroxyphenyl)-2-[2-(3-p-hydroxyphenyl)propylamino-d6]ethanol Hydrobromide; Airum-d6; Berotec-d6; Dosberotec-d6; Fenoterol-d6 Bromide; Partusisten-d6; Phenoterol-d6 Hydrobromide; Th 1165a-d6; Fenoterol-d6 Hydrobromide

登记号

• CAS号: 1286129-04-1
• PubChem SID: 162263040
• PubChem CID: 71316729

理论计算性质

• Acid pKa: 8.845504
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.75285935
• LogD (pH = 7.4): 0.33011234
• Log P: 1.4733138
• 摩尔折射率: 84.9976 cm^3
• 极化性: 33.08278 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Beige to Light Brown Solid

安全信息

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

详细说明

Toronto Research Chemicals - F248852

Labelled Fenoterol (F248850). An β2-adrenergic agonist. Bronchodilator; tocolytic.

参考文献

• Schuster, B., et al. Arzneim.-Forsch., 19, 1905 (1969)
• Gerris, J., et al.: Eur. J. Clin. Pharmacol., 18, 443 (1969)
• Heel, R.C., et al.: Drugs, 15, 3 (1969)