(2-{[(4-bromophenyl)(2H5)benzyl]oxy}ethyl)dimethylamine hydrochloride

• ChemBase编号: 162716
• 分子式: C17H21BrClNO
• 平均质量: 370.71174
• 单一同位素质量: 369.04950398
• SMILES: c1c(ccc(c1)C(OCCN(C)C)c1ccccc1)Br.Cl
• Canonical SMILES: CN(CCOC(c1ccc(cc1)Br)c1ccccc1)C.Cl
• InChI: InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H
• InChIKey: ZQDJSWUEGOYDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(4-bromophenyl)(^2H₅)benzyl]oxy}ethyl)dimethylamine hydrochloride
• IUPAC传统名: (2-{[(4-bromophenyl)(^2H₅)benzyl]oxy}ethyl)dimethylamine hydrochloride
• 别名: 2-[(4-Bromophenyl)(phenyl-d5)methoxy]-N,N-dimethylethanamine Hydrochloride; 2-[(p-Bromo-α-(phenyl-d5)benzyl)oxy]-N,N-dimethylethylamine Hydrochloride; 2-(4-Bromodiphenylmethoxy)ethyldimethylamine-d5 Hydrochloride; Ambodryl-d5 Hydrochloride; Bromdiphenhydramine-d5 Hydrochloride; Bromdiphenylhydramine-d5 Hydrochloride; Bromodiphenhydramine-d5 Hydrochloride; NSC 36113-d5; β-(p-Bromobenzhydryloxy)ethyldimethylamine-d5 Hydrochloride; Bromazine-d5 Hydrochloride

登记号

• PubChem SID: 162256851
• PubChem CID: 71314203

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2924345
• LogD (pH = 7.4): 2.9429996
• Log P: 4.42066
• 摩尔折射率: 87.5498 cm^3
• 极化性: 34.020374 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B678527

Labelled Bromazine (B678525). Antihistaminic.

参考文献

• Vespalec, R., et al.: Chem. Rev., 100, 3715 (2000)
• Wang, W., et al.: Anal. Lett., 34, 569 (2000)
• Scriba, G., et al.: J. Pharm. Biomed. Anal., 27, 373 (2000)