[2-(4-bromophenoxy)ethyl]bis(2H3)methylamine

• ChemBase编号: 163002
• 分子式: C10H14BrNO
• 平均质量: 244.12826
• 单一同位素质量: 243.02587607
• SMILES: c1c(ccc(c1)OCCN(C)C)Br
• Canonical SMILES: CN(CCOc1ccc(cc1)Br)C
• InChI: InChI=1S/C10H14BrNO/c1-12(2)7-8-13-10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3
• InChIKey: MOVOYJFCKMYLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-bromophenoxy)ethyl]bis(^2H₃)methylamine
• IUPAC传统名: [2-(4-bromophenoxy)ethyl]bis(^2H₃)methylamine
• 别名: 1-Bromo-4-[2-(dimethylamino)ethoxy]benzene-d6; 4-Bromophenyl 2-(Dimethylamino)ethyl Ether-d6; N,N-Dimethyl-2-(p-bromophenoxy)ethylamine-d6; 2-(4-Bromophenoxy)-N,N-dimethylethylamine-d6

登记号

• PubChem SID: 162257137
• PubChem CID: 71314267

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.4645655
• LogD (pH = 7.4): 1.221243
• Log P: 2.6029718
• 摩尔折射率: 58.1631 cm^3
• 极化性: 22.633116 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Brown Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B686382

An intermediate for the synthesis of Tamoxifen.

参考文献

• Ruenitz, P.C., et al.: Biochem. Pharmacol., 34, 2807 (1985)
• Gilbert, J., et al.: J. Med. Chem., 40, 1104 (1985)
• Lashley, M.R., et al.: Bioorg. Med. Chem., 10, 4075 (1985)