methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate hydrochloride

• ChemBase编号: 153943
• 分子式: C16H26ClNO4
• 平均质量: 331.83494
• 单一同位素质量: 331.155036
• SMILES: CC(C)NCC(COc1ccc(cc1)CCC(=O)OC)O.Cl
• Canonical SMILES: COC(=O)CCc1ccc(cc1)OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H
• InChIKey: GEKNCWBANDDJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate hydrochloride
• IUPAC传统名: esmolol hydrochloride
• 别名: 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzenepropanoic acid methyl ester hydrochloride 盐酸盐; Esmolol 盐酸盐; 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzenepropanoic acid methyl ester hydrochloride hydrochloride; Esmolol hydrochloride; Esmolol HCl; 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benxzenepropanoic Acid Methyl Ester Hydrochloride; ASL-8052; Brevibloc; Esmolol Hydrochloride

登记号

• CAS号: 81161-17-3; 81161-17-3,81147-92-4(freebase)
• MDL号: MFCD00941432
• PubChem SID: 162248082
• PubChem CID: 104769

理论计算性质

• Acid pKa: 14.087972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3708016
• LogD (pH = 7.4): -0.4028085
• Log P: 1.8224301
• 摩尔折射率: 81.0532 cm^3
• 极化性: 32.33148 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; H2O: soluble12 mg/mL; Methanol
• 外观: solid; White Solid
• 熔点: 85-86°C; 89.0-90.6 °C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• RTECS编号: DA8346000
• 德国WGK号: 3
• 危险公开号: 52/53
• 安全公开号: 61
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C16H26NClO4

详细说明

Sigma Aldrich - E8031

Biochem/physiol Actions
Esmolol hydrochloride is a ultrashort-acting β1 adrenoceptor antagonist (β1 receptor occupancy = 84.7%).

Toronto Research Chemicals - E668000

Cardioselective β-adrenergic blocker. Antiarrhythmic.

参考文献

• Gorczynski, R.J., et al.: J. Cardiovasc. Pharmacol., 5, 668 (1983)
• Yacobi, A., et al.: J. Pharm. Sci., 72, 711 (1983)
• Benfield, P., et al.: Drugs, 33, 392 (1987)