4-acetoxyphenyl isocianate | 24630-41-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: 4-acetoxyphenyl isocianate
• 英文别名: 4-acetoxyphenyl isocyanate；(4-Isocyanatophenyl) acetate
• CAS: 24630-41-9
• 化学式: C₉H₇NO₃
• 分子量: 177.159
• InChiKey: NTWFLAOHXUIYNY-UHFFFAOYSA-N

物化性质

• 沸点：
  259.8±23.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  55.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-acetoxyphenyl isocianate 在 氢氧化钾 作用下， 生成 3-(4-羟基苯基)-1,1-二甲基脲
  参考文献：
  名称：

  羟苯基脲形成的漆酶介导的氧化产物的鉴定和形成途径。

  摘要：

  羟苯脲是环境中由农药和杀生物剂尿素化合物形成的第一个主要代谢产物。由于真菌释放出强力的胞外氧化酶，因此我们研究了由白腐真菌（T. versicolor）产生的漆酶在体外催化五种羟基苯基脲转化的能力，以确定转化途径和机制。我们的结果表明，反应的pH值对反应动力学和转化产物的性质都有很大的影响。通过光谱方法（NMR，质谱）对十一种转化产物的结构表征表明，漆酶将底物氧化为醌或聚芳族低聚物。弱酸性条件有利于醌的形成，作为最终的转化产物。相反，在pH 5-6时，醌进一步与溶液中剩余的底物反应，通过形成碳-碳或碳-氧键形成杂聚物。提出了针对每种已鉴定产物的反应途径。这些结果表明真菌漆酶可以协助羟苯基脲的转化。

  DOI：

  10.1021/jf060351i
• 作为产物：
  描述：

  4-硝基苯基乙酸酯 在 10percent Pd/C TEA 、 氢气 作用下， 以 四氢呋喃 为溶剂， 反应 0.08h， 生成 4-acetoxyphenyl isocianate
  参考文献：
  名称：

  5-(Tryptophyl)amino-1,3-dioxoperhydropyrido[1,2-c]pyrimidine-Based Potent and Selective CCK₁ Receptor Antagonists:  Structure−Activity Relationship Studies on the Substituent at N2-Position

  摘要：

  To establish structure-activity relationships a new series of analogues of the highly potent and selective CCK1 receptor antagonist (4aS,5R)-2-benzyl-5-(N-Boc-tryptophyl)amino-1,3-dioxoperhydropyrido[1,2-c]-pyrimidine (1a) modified at N2-position of the central scaffold has been prepared and evaluated as CCK receptor ligands. With this aim the N2-benzyl group has been replaced by methyl, cyclohexyl, aromatic groups, 1-phenylethyl, and 1-carboxy-2-phenylethyl group. Then, substituents with different electronic and steric properties were introduced into different positions of the phenyl group of analogues 19a and 19b. The results of the CCK receptor binding and in vitro functional activity evaluation suggest the importance of the lipophilic character and an appropriate spatial orientation of the moiety linked at the N2-position of the 1,3-dioxoperhydropyrido[1,2-c]pyrimidine template for potent and selective binding and antagonist activity at CCK1 receptor subtype. The 2-cyclohexyl and (2S)-1-naphthyl derivatives 18a and (2S)-20a have emerged as more potent and selective CCK1 receptor antagonists than the lead compound 1a. Additionally, the results confirm the (4aS,5R)stereochemistry at the central bicyclic skeleton as an essential structural requirement for potent binding to this receptor subtype.

  DOI：

  10.1021/jm010813d

文献信息

• [EN] PI-3 KINASE INHIBITOR PRODRUGS<br/>[FR] PROMEDICAMENTS D'INHIBITEURS DE PI-3 KINASE
  申请人：SEMAFORE PHARMACEUTICALS INC

  公开号：WO2004089925A1

  公开（公告）日：2004-10-21

  The invention provides novel prodrugs of inhibitors of PI-3 kinase. The novel compounds are LY294002 and analogs thereof comprising a reversibly quaternized amine.

  这项发明提供了PI-3激酶抑制剂的新型前药。这些新型化合物是LY294002及其类似物，包括可逆性季铵化胺。
• Synthesis and investigation of effects of 2-[4-[[(arylamino)carbonyl]amino]phenoxy]-2-methylpropionic acids on the affinity of hemoglobin for oxygen: structure-activity relationships
  作者：Iraj Lalezari、Parviz Lalezari

  DOI：10.1021/jm00130a021

  日期：1989.10

  series of 2-[4-[[[(substituted-phenyl)amino]carbonyl]amino]phenoxy]-2- methylpropionic acids and other substituted phenoxyacetic acids were synthesized and tested for their ability to reduce the affinity of hemoglobin for oxygen. 2-[4-[[[(3,4,5-trichlorophenyl)amino]carbonyl]amino]phenoxy]-2- methylpropionic acid was found to be the most potent compound known. Structure-activity relationships of the compounds

  合成了一系列2- [4-[[[[（（取代-苯基）氨基]羰基]氨基]苯氧基] -2-甲基丙酸和其他取代的苯氧基乙酸，并测试了它们降低血红蛋白对氧的亲和力的能力。发现2- [4-[[[（（3,4,5-三氯苯基）氨基]羰基]氨基]苯氧基] -2-甲基丙酸是已知的最有效的化合物。讨论了合成化合物的构效关系。
• STABILIZED ISOCYANATE GROUP-CONTAINING ETHYLENICALLY UNSATURATED COMPOUND
  申请人：Nishimura Norihito

  公开号：US20130317252A1

  公开（公告）日：2013-11-28

  An object of the present invention is to improve the stability of an ethylenically unsaturated compound having an isocyanate group in the molecule by preventing a polymerization, a multimerization reaction and a discoloration reaction of the ethylenically unsaturated compound. The present invention relates to a stabilizing composition for an isocyanate group-containing ethylenically unsaturated compound, comprising: an isocyanate group-containing ethylenically unsaturated compound (A) which comprises one or more isocyanate groups and one or more ethylenically unsaturated groups in the molecule; and a stabilizing agent (B) which is a compound in which at least one of the ethylenically unsaturated groups in the compound (A) is replaced with an alkyl halide group or an amino alkyl group which may have a substituent.

  本发明的一个目的是通过防止乙烯不饱和化合物中异氰酸酯基团的聚合、多聚反应和变色反应来提高其稳定性。本发明涉及一种用于含有异氰酸酯基团的乙烯不饱和化合物的稳定化组合物，包括：一种含有异氰酸酯基团和乙烯不饱和基团的乙烯不饱和化合物（A），其分子中包含一个或多个异氰酸酯基团和一个或多个乙烯不饱和基团；以及一种稳定剂（B），它是一种化合物，其中化合物（A）中的乙烯不饱和基团中的至少一个被取代为可能具有取代基的烷基卤素基团或氨基烷基基团。
• Bicyclo(3.1.0)hexyl-substituted carbonylaminophenoxy compounds, their preparation, and compositions containing them for use in treating mammals
  申请人：SYNTEX (U.S.A.) INC.

  公开号：EP0007710A1

  公开（公告）日：1980-02-06

  Bicyclo[3.1.0] hexyl-substituted carbonylaminophenoxy compounds of the formula where R is i-propyl or t-butyl; R2 is H, halo, CN, C1-2 alkyl, C1-2 alkoxy, acetyl or propionyl; Y is >NR5 where R5 is H or methyl; n is 0 or 1 and m is 1 or 2; and their pharmaceutically acceptable salts; and pharmaceutical compositions containing such compounds, can be used for treating cardiac disorders, hypertension and glaucoma in mammals, and may have local anesthetic properties. They can be prepared by reaction of isopropylamine or t-butylamine with the corresponding compound having in place of -OCH2CH(OH)CH2NHR, or by hydrolysing the corresponding compound having in place of -OCH2CH(OH)CH2NHR, in which R3 is H, alkyl or optionally substituted carbocyclic aryl.

  式中的双环[3.1.0]己基取代羰基氨基苯氧基化合物 其中 R 是 i-丙基或 t-丁基；R2 是 H、卤素、CN、C1-2 烷基、C1-2 烷氧基、乙酰基或丙基；Y 是 >NR5，其中 R5 是 H 或甲基；n 是 0 或 1，m 是 1 或 2；及其药学上可接受的盐；以及含有此类化合物的药物组合物，可用于治疗哺乳动物的心脏疾病、高血压和青光眼，并可能具有局部麻醉特性。它们可以通过异丙胺或叔丁胺与相应的化合物反应制备，该化合物具有 取代-OCH2CH(OH)CH2NHR的相应化合物反应，或通过水解具有 其中 R3 为 H、烷基或任选取代的碳环芳基。
• STABILIZED ISOCYANATE GROUP-CONTAINING ETHYLENE-BASED UNSATURATED COMPOUND
  申请人：SHOWA DENKO K.K.

  公开号：EP2676950A1

  公开（公告）日：2013-12-25

  An object of the present invention is to improve the stability of an ethylenically unsaturated compound having an isocyanate group in the molecule by preventing a polymerization, a multimerization reaction and a discoloration reaction of the ethylenically unsaturated compound. The present invention relates to a stabilizing composition for an isocyanate group-containing ethylenically unsaturated compound, comprising: an isocyanate group-containing ethylenically unsaturated compound (A) which comprises one or more isocyanate groups and one or more ethylenically unsaturated groups in the molecule; and a stabilizing agent (B) which is a compound in which at least one of the ethylenically unsaturated groups in the compound (A) is replaced with an alkyl halide group or an amino alkyl group which may have a substituent.

  本发明的目的是通过防止乙烯基不饱和化合物的聚合、多聚化反应和变色反应，来提高分子中含有异氰酸酯基团的乙烯基不饱和化合物的稳定性。本发明涉及一种含异氰酸酯基团的乙烯基不饱和化合物的稳定组合物，包括：含异氰酸酯基团的乙烯基不饱和化合物（A），其分子中包含一个或多个异氰酸酯基团和一个或多个乙烯基不饱和基团；以及稳定剂（B），其为化合物（A）中至少一个乙烯基不饱和基团被可具有取代基的烷基卤化物基团或氨基烷基基团取代的化合物。