4-(2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-2H6)butan-2-yl]amino}ethyl)phenol hydrochloride

• ChemBase编号: 165714
• 分子式: C18H24ClNO2
• 平均质量: 321.84166
• 单一同位素质量: 321.14955669
• SMILES: c1cc(ccc1CCNC(CCc1ccc(cc1)O)C)O.Cl
• Canonical SMILES: CC(CCc1ccc(cc1)O)NCCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H23NO2.ClH/c1-14(2-3-15-4-8-17(20)9-5-15)19-13-12-16-6-10-18(21)11-7-16;/h4-11,14,19-21H,2-3,12-13H2,1H3;1H
• InChIKey: CEEZJRGNOGSFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethyl)phenol hydrochloride
• IUPAC传统名: 4-(2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethyl)phenol hydrochloride
• 别名: 4-[3-[[2-(4-Hydroxyphenyl)ethyl]amino]butyl]phenol-d6 Hydrochloride Salt; Dehydroxy Ractopamine-d6 (Major) Hydrochloride Salt

登记号

• PubChem SID: 162259847
• PubChem CID: 71315352

理论计算性质

• Acid pKa: 9.792748
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.85535985
• LogD (pH = 7.4): 1.2985166
• Log P: 3.175557
• 摩尔折射率: 86.4102 cm^3
• 极化性: 33.5733 Å^3
• 极化表面积: 52.49 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: Off-White Solid
• 熔点: 250-252°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D230602

Labelled Dehydroxy Ractopamine. Monoclonal antibody hybridoma immunoassay Ractopamine (R071400).

参考文献

• Haasnoot., et al.: Analyst, 119, 2675 (1994)
• Shelver., et al.: J. Immunoassay, 21, 1 (1994)
• Shelver., et al.: J. Agric. Food Chem., 48, 4020 (1994)