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

• ChemBase编号: 105004
• 分子式: C17H22BrNO4
• 平均质量: 384.26488
• 单一同位素质量: 383.07322019
• SMILES: Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
• 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)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide
• IUPAC传统名: fenoterol hydrobromide
• 别名: 非诺特罗 氢溴酸盐; 2-(3,5-Dihydroxyphenyl)-2-hydroxy-2′-(4-hydroxyphenyl)-1′-methyldiethylamine hydrobromide; Fenoterol hydrobromide; 5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-1,3-benzenediol Hydrobromide; 1-(3,5-Dihydroxyphenyl)-2-[2-(3-p-hydroxyphenyl)propylamino]ethanol Hydrobromide; Airum; Berotec; Dosberotec; Fenoterol Bromide; Partusisten; Phenoterol Hydrobromide; Th 1165a; 2-(3,5-Dihydroxyphenyl)-2-hydroxy-2'-(4-hydroxyphenyl)-1'-methyldiethylamine hydrobromide; FENOTEROL HYDROBROMIDE

登记号

• CAS号: 1944-12-3; 13392-18-2
• EC号: 217-742-8
• MDL号: MFCD00079288
• PubChem SID: 162091820; 24278431
• PubChem CID: 5702161

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: 33.004528 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: White Solid
• 熔点: 226-228°C (dec.)

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: DO1490000; DO1500000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... ADRB2(154)

详细说明

MP Biomedicals - 02158039

(2-[3,5-Dihydroxyphenyl]-2- hydroxy-2'-[4-hydroxyphenyl]- 1'-methyldiethylamine) Hydrobromide

Sigma Aldrich - F1016

Biochem/physiol Actions
β2-adrenoceptor agonist; bronchodilator.

Toronto Research Chemicals - 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)