4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride

• ChemBase编号: 157130
• 分子式: C18H24ClNO3
• 平均质量: 337.84106
• 单一同位素质量: 337.14447131
• SMILES: CC(CCc1ccc(cc1)O)NCC(c1ccc(cc1)O)O.Cl
• Canonical SMILES: CC(NCC(c1ccc(cc1)O)O)CCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H
• InChIKey: JHGSLSLUFMZUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride; 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol hydrochloride
• IUPAC传统名: ractopamine hydrochloride; 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol hydrochloride
• 别名: 4-{3-[2-羟基-2-(4-羟苯基)乙基]氨基丁基酚 盐酸盐; 莱克多巴胺 盐酸盐; 4-{3-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]aminobutylphenol hydrochloride; Ractopamine hydrochloride; 4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzenemethanol Hydrochloride; EL 737; LY 031537; LY O31537; Optaflexx; Paylean; Topmax 9; rac Ractopamine Hydrochloride; ractopamine hydrochloride

登记号

• CAS号: 90274-24-1
• EC号: 415-170-5
• MDL号: MFCD07781271
• PubChem SID: 24861015; 162251267
• PubChem CID: 14010333

理论计算性质

• Acid pKa: 9.194441
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.031192234
• LogD (pH = 7.4): 0.88175666
• Log P: 2.2040715
• 摩尔折射率: 87.6177 cm^3
• 极化性: 34.245678 Å^3
• 极化表面积: 72.72 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 to Off-White Solid
• 熔点: 162-164°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/22-43
• 安全公开号: 24-26-37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317-H332
• GHS警示性声明: P280
• 个人保护装置: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Others

产品相关信息

• 级别: VETRANAL™, analytical standard
• 成盐信息: hydrochloride
• Empirical Formula (Hill Notation): C18H23NO3 · HCl

详细说明

Sigma Aldrich - 34198

General description
用于 Supelco MIP SPE 萃取柱的标准品。更多信息，请参阅 Supelco 文献 T407075、T706019、T706030 和 T706020
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - R071400

A β-Adrenergic agonist. A repartitioning agent.

参考文献

• Eisemann, J.H., et al.: J. Nutr., 128, 504 (1998)
• Shelver, W.L., et al.: J. Agric. Food Chem., 48, 4020 (1998)
• Apple, J.K., et al.: J. Anim. Sci., 86, 2711 (1998)