4,4'-亚甲基二(异硫氰酸苯酯) | 2798-05-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4,4'-亚甲基二(异硫氰酸苯酯)
• 中文别名: 4,4′-亚甲基二(异硫氰酸苯酯)
• 英文名称: 4,4'-di(isothiocyano)diphenylmethane
• 英文别名: bis(4-isothiocyanatophenyl)methane；bis-(4-isothiocyanato-phenyl)-methane；Bis-(4-isothiocyanato-phenyl)-methan；4,4'-Bis-isothiocyanato-diphenylmethan；4,4'-Diisothiocyanatodiphenylmethane；1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene
• CAS: 2798-05-2
• 化学式: C₁₅H₁₀N₂S₂
• mdl: MFCD01310811
• 分子量: 282.39
• InChiKey: MPNVWXWBSJKVDD-UHFFFAOYSA-N

物化性质

• 熔点：
  139-143 °C(lit.)
• 沸点：
  453.7±38.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  常温常压下稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.066
• 拓扑面积：
  88.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 危险类别码：
  R42,R20/21/22,R36/37/38
• 海关编码：
  2930909090
• WGK Germany：
  3
• 安全说明：
  S23,S26,S36
• 危险标志：
  GHS07,GHS08
• 危险性描述：
  H302,H312,H315,H319,H332,H334,H335
• 危险性防范说明：
  P261,P280,P305 + P351 + P338,P342 + P311

反应信息

• 作为反应物：
  描述：

  4,4'-亚甲基二(异硫氰酸苯酯) 在 肼 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 2.0h， 生成 4,4'-Bis--diphenylmethan
  参考文献：
  名称：

  Diisothiocyanates and Derivatives¹

  摘要：

  DOI：

  10.1021/jo01053a509
• 作为产物：
  描述：

  methyl N-[4-[[4-(methylsulfanylcarbothioylamino)phenyl]methyl]phenyl]carbamodithioate 在 ammonium hydroxide 、 mercury(II) oxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以72%的产率得到4,4'-亚甲基二(异硫氰酸苯酯)
  参考文献：
  名称：

  Garin, J.; Melendez, E.; Merchan, F., Bulletin des Societes Chimiques Belges, 1989, vol. 98, # 4, p. 289 - 290

  摘要：

  DOI：

文献信息

• ISOTHIOCYANATE PRODUCTION METHOD, COMPOSITION FOR TRANSPORTING AND STORING N-SUBSTITUTED O-SUBSTITUTED THIOCARBAMATE, AND ISOTHIOCYANATE COMPOSITION
  申请人：ASAHI KASEI CHEMICALS CORPORATION

  公开号：US20160016901A1

  公开（公告）日：2016-01-21

  The present invention relates to an isothiocyanate production method using an organic primary amine and thiourea as starting materials; to a composition for transporting and storing an N-substituted O-substituted thiocarbamate that includes an N-substituted O-substituted thiocarbamate and a hydroxy compound, the equivalent weight ratio of hydroxy groups of the hydroxy compound with respect to the carbamate groups of the N-substituted O-substituted thiocarbamate being in the range of 1 to 100; to a composition for transporting and storing a compound with a thioureido group that includes a compound with a thioureido group and a hydroxy compound, the equivalent weight ratio of hydroxy groups of the hydroxy compound with respect to the thioureido groups of the compound with a thioureido group being in the range of 1 to 100; and to an isothiocyanate composition containing an isothiocyanate and a compound with a specific functional group.

  该发明涉及一种使用有机初级胺和硫脲作为起始原料的异硫氰酸酯生产方法；一种用于运输和储存N-取代O-取代硫代氨基甲酸酯的组合物，包括N-取代O-取代硫代氨基甲酸酯和羟基化合物，羟基化合物的羟基与N-取代O-取代硫代氨基甲酸酯的羰基的当量重量比在1到100的范围内；一种用于运输和储存具有硫脲基团的化合物的组合物，包括具有硫脲基团的化合物和羟基化合物，羟基化合物的羟基与具有硫脲基团的化合物的硫脲基团的当量重量比在1到100的范围内；以及含有异硫氰酸酯和具有特定功能基团的化合物的异硫氰酸酯组合物。
• Polythioureas: Main Chain Chiral Polymers in Hydride Transfer Hydrogenation
  作者：François Touchard、Fabienne Fache、Marc Lemaire

  DOI：10.1002/1099-0690(200011)2000:22<3787::aid-ejoc3787>3.0.co;2-0

  日期：2000.11

  Chiral polythioureas have been synthesized and tested in asymmetric hydride transfer reduction of ketones with ruthenium. With polyurea 18, 70% ee was attained for acetophenone reduction; after filtration, it can be reused at least four times without any detectable loss of activity and only a slight decrease in selectivity. Various aryl alkyl ketones were reduced with the same system and up to 84%

  手性聚硫脲已被合成并在酮与钌的不对称氢化物转移还原中进行了测试。使用聚脲 18，苯乙酮还原达到 70% ee；过滤后，它可以重复使用至少四次，而没有任何可检测到的活性损失，选择性仅略有下降。使用相同的系统还原各种芳基烷基酮，使用异丙基苯基酮测得的 ee 高达 84%。
• Hydrazide-containing CFTR inhibitor compounds and uses thereof
  申请人：Verkman Alan

  公开号：US20050239740A1

  公开（公告）日：2005-10-27

  The invention provides compositions, pharmaceutical preparations and methods for inhibition of cystic fibrosis transmembrane conductance regulator protein (CFTR) that are useful for the study and treatment of CFTR-mediated diseases and conditions. The compositions and pharmaceutical preparations of the invention may comprise one or more hydrazide-containing compounds, and may additionally comprise one or more pharmaceutically acceptable carriers, excipients and/or adjuvants. The methods of the invention comprise, in certain embodiments, administering to a patient suffering from a CFTR-mediated disease or condition, an efficacious amount of a hydrazide-containing compound. In other embodiments the invention provides methods of inhibiting CFTR that comprise contacting cells in a subject with an effective amount of a hydrazide-containing compound. In addition, the invention features a non-human animal model of CFTR-mediated disease which model is produced by administration of a hydrazide-containing compound to a non-human animal in an amount sufficient to inhibit CFTR.

  该发明提供了用于抑制囊性纤维化跨膜传导调节蛋白（CFTR）的组合物、药物制剂和方法，这些组合物、药物制剂和方法对于研究和治疗CFTR介导的疾病和病况非常有用。该发明的组合物和药物制剂可能包括一个或多个含有肼基的化合物，并且可能另外包括一个或多个药用载体、赋形剂和/或辅助剂。该发明的方法包括，在某些实施例中，向患有CFTR介导的疾病或病况的患者施用一定量的含有肼基的化合物。在其他实施例中，该发明提供了一种抑制CFTR的方法，其中包括将患者体内的细胞与一定量的含有肼基的化合物接触。此外，该发明还提供了一种CFTR介导的疾病的非人类动物模型，该模型是通过向非人类动物施用足以抑制CFTR的肼基化合物而产生的。
• PROCESS FOR PRODUCING PENTAERYTHRITOL MERCAPTOCARBOXYLIC ACID ESTER, POLYMERIZABLE COMPOSITION, RESIN, OPTICAL MATERIAL, AND LENS
  申请人：MITSUI CHEMICALS, INC.

  公开号：US20180186733A1

  公开（公告）日：2018-07-05

  A process for producing a pentaerythritol mercaptocarboxylic acid ester of the present invention includes: a step of reacting pentaerythritol with a mercaptocarboxylic acid, in which an absorbance of a 5 wt % aqueous solution of the pentaerythritol at a wavelength of 270 nm, which is measured using a quartz cell having an optical path length of 50 mm, is 0.07 or less.

  本发明的一种生产对羟基羧基巯基脂肪酸酯的工艺包括：将对羟基羧基巯基脂肪酸与对羟基羧基醇反应的步骤，其中在使用光路长度为50毫米的石英池测量的270纳米波长处，对5重量%的对羟基羧基醇水溶液的吸光度为0.07或更低。
• POLYTHIOL COMPOSITION, POLYMERIZABLE COMPOSITION FOR OPTICAL MATERIALS, AND USE OF POLYMERIZABLE COMPOSITION FOR OPTICAL MATERIALS
  申请人：Mitsui Chemicals, Inc.

  公开号：EP2824126A1

  公开（公告）日：2015-01-14

  A polythiol composition according to the present invention includes a polythiol compound (A) having three or more mercapto groups and a nitrogen-containing compound (B) in which one of a mercapto group of the polythiol compound (A) is replaced with a group represented by the following formula (a) and other one of a mercapto group of the polythiol compound (A) is replaced with a hydroxyl group, in which the peak area of the nitrogen-containing compound (B) is equal to or less than 3.0 with respect to the peak area of 100 of the polythiol compound (A) in a high performance liquid chromatography measurement.

  根据本发明的一种聚硫醇组合物包括具有三个或更多巯基的聚硫醇化合物（A）和一种含氮化合物（B），其中聚硫醇化合物（A）的一个巯基被替换为以下式（a）所表示的基团，另一个巯基被替换为一个羟基，其中在高效液相色谱测量中，含氮化合物（B）的峰面积与聚硫醇化合物（A）的100的峰面积相比等于或小于3.0。