CAS: 1187188-59-5; 4-[(1,3-Dihydro-1-Hydroxy-2,1-Benzoxaborol-5-yl)Oxy]Benzamide

英文名称4-[(1,3-Dihydro-1-Hydroxy-2,1-Benzoxaborol-5-yl)Oxy]Benzamide
中文名称4-[(1,3-二氢-1-羟基-2,1-苯并噁硼-5-基)氧基]苯甲酰胺
IUPAC名称4-((1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy)benzamide
其它别名Benzamide, 4-[(1,3-Dihydro-1-Hydroxy-2,1-Benzoxaborol-5-yl)Oxy]-; 4-((1-Hydroxy-1,3-Dihydrobenzo[c][1,2]Oxaborol-5-yl)Oxy)Benzamide; Crisaborole Impurity 11; 4- [(1, 3- Dihydro- 1- Hydroxy- 2, 1- Benzoxaborol- 5- Yl) Oxy] -Benzamide; Crisaborole Impurity 53; Crisaborole Impurity 23
CAS编号1187188-59-5
FDA UNII编号:QK37AK685X
分子式:C14H12BNO4分子量:269.07
产品CID: 244618
产品分类有机原料→分子砌块→芳杂环类化合物→其它芳杂环类化合物

相似结构搜索
InChIKey: BNNSMPLZLMPJQX-UHFFFAOYSA-N
InChI=1S/C14H12BNO4/c16-14(17)9-1-3-11(4-2-9)20-12-5-6-13-10(7-12)8-19-15(13)18/h1-7,18H,8H2,(H2,16,17)
计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数3.0

相似化合物

906673-24-3 1187187-01-4 906673-42-5

物理性质

熔点>188°C (分解)
PSA:81.78
LogP:0.7955
溶解性DMSO (Slightly), Methanol (Slightly, Heated)
外观形态浅红色至红色固体
储存条件防潮, -20°C 冰箱, 在惰性气其中
产品应用该化合物用于制作替代苯氧代苯和含有相关烟雾的小分子作为抗炎剂.

MSDS等安全信息

GHS符号GHS07
警示词Warning
危险描述H302-H315-H319-H335
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

上下游产品

克立硼罗杂质z9 4-(1-Hydroxy-1,3-Dihydrobenzo[c][1,2]Oxaborol-5-Yloxy)Benzoic Acid 906673-43-6
4-[(1,3-二氢-1-羟基-2,1-苯并氧杂硼杂环戊烷-5-基)氧基]苯甲腈 Crisaborole 906673-24-3

合成工艺路线路线简述

📜4-[(1,3-二氢-1-羟基-2,1-苯并氧杂硼杂环戊烷-5-基)氧基]苯甲腈置于水,碳酸氢铵,N,N'-羰基二咪唑,Sodium Hydroxide体系中,用乙醇,N,N-二甲基甲酰胺用作溶剂,化学反应 3.0H,反应生成克立硼罗杂质11
参考文献:Boron-Containing Small Molecules As Anti-Inflammatory Agents
标题:Boron-Containing Small Molecules As Anti-Inflammatory Agents
摘要:化合物和治疗抗炎症状况的方法被披露.