4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol hydrochloride

• ChemBase编号: 104214
• 分子式: C18H24ClNO3
• 平均质量: 337.84106
• 单一同位素质量: 337.14447131
• SMILES: Cl.CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
• Canonical SMILES: CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1.Cl
• InChI: InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H
• InChIKey: QVPSGVSNYPRFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol hydrochloride
• IUPAC传统名: isoxsuprine hydrochloride
• 别名: 异舒普林 盐酸盐; Isoxsuprine hydrochloride; ISOXSUPRINE; 4-Hydroxy-α-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]benzenemethanol Hydrochloride; p-Hydroxy-α-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]benzyl Alcohol Hydrochloride; p-Hydroxy-N-(1-methyl-2-phenoxyethyl)norephedrine Hydrochloride; 1-(p-Hydroxyphenyl)-2-(1'-methyl-2'-phenoxy)ethylaminopropanol-1 Hydrochloride; Dilavase; Divadilan; Duvadilan; Duviculine; Isolait; Isoxsuprine Hydrochloride; Navilox; Suprilent; Suprox SR; Tidilan; Vadosilan; Vasodilan; Vasoplex; Vasotran; Isoxsuprine Hydrochloride

登记号

• CAS号: 579-56-6
• EC号: 209-443-6
• MDL号: MFCD00058069
• PubChem SID: 162091427; 24895911
• PubChem CID: 11368

理论计算性质

• Acid pKa: 9.651483
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.027648319
• LogD (pH = 7.4): 1.3150162
• Log P: 2.5646005
• 摩尔折射率: 86.6392 cm^3
• 极化性: 34.3981 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 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: 204-206°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: DO8225000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-22-50; R:22
• 安全公开号: 36-61; S:36/37/39
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H400
• GHS警示性声明: P273

产品相关信息

• 级别: analytical standard, for drug analysis

详细说明

MP Biomedicals - 02155138

Hydrochloride

Toronto Research Chemicals - I918150

A vasilodator drug. It is used in veterinary medicine for the treatment of navicular syndrome and laminitis in horses. It has been shown to be a β-adrenoreceptor antagonist with β-adrenoreceptor agonistic properties, with both characteristics contributing

参考文献

• Erkert, R.S. et al.: J. Vet. Pharmacol. Therap., 25, 81 (2002)
• Giorgino, F.L. et al.: Arzneim. Forsch., 60, 415 (2002)