1-hydroxynaphthalene-2-carboxylic acid; 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

• ChemBase编号: 154176
• 分子式: C36H45NO7
• 平均质量: 603.745
• 单一同位素质量: 603.31960279
• SMILES: c1ccc(cc1)CCCCOCCCCCCNCC(c1ccc(c(c1)CO)O)O.c1ccc2c(c1)ccc(c2O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1O)cccc2.OCc1cc(ccc1O)C(CNCCCCCCOCCCCc1ccccc1)O
• InChI: InChI=1S/C25H37NO4.C11H8O3/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14)
• InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxynaphthalene-2-carboxylic acid; 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol
• IUPAC传统名: 1-hydroxy-2-naphthoic acid; salmeterol; 1-hydroxynaphthalene-2-carboxylic acid; 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol
• 别名: (±) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol xinafoate; GR 33343X xinafoate; Salmeterol xinafoate; Aeromax; Beglan; Betamican; Inaspir; 4-Hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol 1-Hydroxy-2-naphthalenecarboxylic Acid; Salmeterol 1-Hydroxy-2-naphthoate; Arial; GR 33343G; GR 3343G; SN 408; Salmetedur; Salmeterol Hydroxynaphthoate; Salmeterol Xinafoate; Serevent; Serevent Diskus; Siduomi; Salmeterol Xinafoate; 4-(1-Hydroxy-2-((6-(4-phenylbutoxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol 1-hydroxy-2-naphthoate

登记号

• CAS号: 94749-08-3
• MDL号: MFCD00897708
• PubChem SID: 162248315; 24278713
• PubChem CID: 56801

理论计算性质

• Acid pKa: 10.116024
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.96173096
• LogD (pH = 7.4): 1.94889
• Log P: 3.6146963
• 摩尔折射率: 122.3904 cm^3
• 极化性: 47.842678 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; ethanol: slightly soluble; H2O: slightly soluble; Methanol; methanol: freely soluble; Water
• 外观: white solid; White to Off-White Solid
• 熔点: 126-128°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... ADRB2(154)
• 生物活性机理: Beta-Adrenoceptor agonist; Sympathomimetic

产品相关信息

• 纯度: ≥98% (HPLC); 95+%
• 成盐信息: Xinafoate
• 应用领域: Used in the treatment of asthma
• Empirical Formula (Hill Notation): C25H37NO4 · C11H8O3

详细说明

Sigma Aldrich - S5068

Biochem/physiol Actions
β2-adrenoceptor agonist.

Toronto Research Chemicals - S090100

A β2-Adrenergic agonist. Structural analog of Albuterol (A514500).

参考文献

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