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

• ChemBase编号: 177241
• 分子式: C18H22ClNO3
• 平均质量: 335.82518
• 单一同位素质量: 335.12882125
• SMILES: c1cc(ccc1C(=O)CNC(CCc1ccc(cc1)O)C)O.Cl
• Canonical SMILES: CC(NCC(=O)c1ccc(cc1)O)CCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H21NO3.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;/h4-11,13,19-21H,2-3,12H2,1H3;1H
• InChIKey: XDAJDAWSDWXQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethan-1-one hydrochloride
• IUPAC传统名: 1-(4-hydroxyphenyl)-2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethanone hydrochloride
• 别名: (+/-)-1-(4-Hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-1-methylpropyl-d6]amino]ethanone Hydrochloride; Ractopamine-d6 Ketone Hydrochloride

登记号

• PubChem SID: 164233151
• PubChem CID: 46782838

理论计算性质

• Acid pKa: 7.520474
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7404429
• LogD (pH = 7.4): 2.2859504
• Log P: 2.452162
• 摩尔折射率: 86.9443 cm^3
• 极化性: 33.681602 Å^3
• 极化表面积: 69.56 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: Ethanol; Methanol
• 外观: Light Yellow Solid
• 熔点: 218-220°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - R071412

An intermediate for the synthesis of labelled Ractopamine