CAS: 47491-38-3; 2-(Azepan-4-yl)-4-(4-Chlorobenzyl)Phthalazin-1(2H)-One

该化合物是抗脊髓灰质炎的主要活性代谢物,以其强效的抗脊髓灰质炎H1受体对抗活动闻名.该复合物质增强了药理特性,包括生物利用率提高,与母分子相比半衰期延长.它有效抑制了利奥特利尼和细胞基因等亲食性调解器的释放,导致其强烈的抗过敏和抗炎效应.N-Demetime Aserastine因其双重作用机制,将快速症状缓解与持续治疗效果相结合,在治疗过敏性鼻炎和结膜炎方面特别宝贵.它减少了...

英文名称2-(Azepan-4-yl)-4-(4-Chlorobenzyl)Phthalazin-1(2H)-One
中文名称去甲基氮卓斯汀
IUPAC名称Desmethylazelastine
其它别名4-[(4-Chlorophenyl)Methyl]-2-(Hexahydro-1H-Azepin-4-yl)-1(2H)-Phthalazinone; Demethylazelastine; N-Desmethyl Azelastine; Azelastine Hydrochloride Impurity; 4-(P-Chlorobenzyl)-2-[(Hexahydro-1H-Azepin)-4-Yl]Phthalazin-1(2H)-One; Azelastin Imp; N-Desmethyl Azelastine (1.0Mg/ml In Dmso); Azelastine Impurity 6
CAS编号47491-38-3
MFCD编号:MFCD00871911
FDA UNII编号:8W9SOB28Q4
分子式:C21H22ClN3O分子量:367.88
产品CID: 1468304
产品分类分析化学 → 标准品 → 药典标准品和杂质标准品

相似结构搜索
InChIKey: WRYCMIFVXDQIKN-UHFFFAOYNA-N
InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2
计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数3.0

物理性质

熔点90-95°C
沸点544.1±60.0 °C(预测)
闪点282.8 °C
密度1.29±0.1 g/cm3(预测)
pKa:10.49±0.40(预测)
PSA:46.92
LogP:4.2841
折射率1.66
蒸汽压6.76E-12 mmHg at 25 °C
溶解性Chloroform (Slightly), Methanol (Slightly)
外观形态淡黄色至淡黄色固体
储存条件冰箱
产品应用该化合物用作研究过敏鼻炎,哮喘,糖尿病高脂性贫血和SARS-COV-2.

上下游产品

1,1-dimethylethyl 4-[4-[(4-chlorophenyl)methyl]-1-oxo-2(1H)-phthalazinyl]hexahydro-1H-azepine-1-carboxylate 4-hydroxy-hexahydro-1H-azepine-1-carboxylic acid 1,1-dimethylethyl ester tert-butyl 4-oxoazepane-1-carboxylate phthalic anhydride1,1-dimethylethyl (2-{4-[4-[(4-chlorophenyl)methyl]-1-oxo-2(1H)-phthalazinyl]hexahydro-1H-azepin-1-yl}ethyl)carbamate 1,1-dimethylethyl (3-{4-[4-[(4-chlorophenyl)methyl]-1-oxo-2(1H)-phthalazinyl]hexahydro-1H-azepin-1-yl}propyl)carbamate 1,1-dimethylethyl (4-{4-[4-[(4-chlorophenyl)methyl]-1-oxo-2(1H)-phthalazinyl]hexahydro-1H-azepin-1-yl}butyl)carbamate 4-[(4-chlorophenyl)methyl]-2-[1-({4-[(3-chloropropyl)oxy]phenyl}methyl)hexahydro-1H-azepin-4-yl]-1(2H)-phthalazinone

合成工艺路线路线简述

合成目标产物 Desmethylazelastine 主要起始原料 4-Chlorophenylacetic Acid
(文献来源)合成步骤主要原料 4-Chlorophenylacetic Acid

📜4-羟基氮杂环庚烷-1-羧酸叔丁酯置于盐酸,偶氮二甲酸二异丙酯,三苯基膦体系中,用四氢呋喃,1,4-二氧六环作为反应溶剂,化学反应 5.08H,反应生成去甲基氮卓斯汀
参考文献:Wo2007/122156
标题:Wo2007/122156

海关参考信息

2902300000-甲苯
2903919090-氯苯
2903991000-对氯甲苯
2921199090-其他无环单胺
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合成参考文献

参考文献:10.1002/jps.10091
摘要:Nakajima M, Tane K, Nakamura S, Shimada N, Yamazaki H, Yokoi T. Evaluation of Approach to Predict the Contribution of Multiple Cytochrome P450s in Drug Metabolism Using Relative Activity Factor: Effects of the Differences in Expression Levels of NADPH–Cytochrome P450 Reductase and Cytochrome b5 in the Expression System and the Differences in the Marker Activities. Journal of Pharmaceutical Sciences. 2002 Apr;91(4):952–63. doi: 10.1002/jps.10091.