1,3-二(异氰基甲基)苯 | 188540-42-3

• 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: 1,3-二(异氰基甲基)苯
• 英文名称: m-xylylene diisocyanide
• 英文别名: 1,3-Bis(isocyanomethyl)benzene
• CAS: 188540-42-3
• 化学式: C₁₀H₈N₂
• mdl: MFCD06200479
• 分子量: 156.187
• InChiKey: RKNVJCISCHZVHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  8.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,3-二(异氰基甲基)苯 在 盐酸 、 水 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 9.0h， 生成 1,3-phenylenebis[methylene(aminomethylidenebisphosphonic)] acid
  参考文献：
  名称：

  Synthesis and antiproliferative activity of aromatic and aliphatic bis[aminomethylidene(bisphosphonic)] acids

  摘要：

  A series of aromatic and aliphatic bis[aminomethylidene(bisphosphonic)] acids was synthesized in the reaction of triethylphosphite with isonitriles followed by hydrolysis or dealkylation. The in vitro anti-proliferative effect of all synthesized tetraphosphonic acids against MCF-7 breast cancer cells, J774E macrophages and HL-60 promyelocytic leukemia cells was determined. Three aromatic derivatives (5a, 5f and 5j) showed a similar or higher anti-proliferative activity than zoledronic acid. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.05.071
• 作为产物：
  描述：

  N,N'-(1,3-phenylenebis(methylene))diformamide 在 三乙胺 、 三氯氧磷 作用下， 以1.98 g的产率得到1,3-二(异氰基甲基)苯
  参考文献：
  名称：

  多组分肽钉合作为多样性驱动的工具，用于开发蛋白质-蛋白质相互作用的抑制剂。

  摘要：

  装订的肽是生物制剂和小分子之间的化学实体，已被证明是解决高亲和力蛋白质-蛋白质相互作用拮抗作用的解决方案，同时可控制药理学性能，例如稳定性和膜渗透性。我们证明，基于多组分反应的吻合是发展具有高度有效的MDM2和MDMX结合p53双重拮抗作用的α-螺旋肽的有效策略。通过荧光偏振，微尺度热泳和2D NMR评估了p53-MDM2 / X相互作用的这种强抑制活性，同时获得了一些与MDM2共晶的结构。该MCR装订协议已证明在主食中产生多样性方面是有效且通用的，如通过在侧链交联剂上引入外环和内环疏水部分所证明的。通过晶体学证实了Ugi-staple片段与靶蛋白的相互作用。

  DOI：

  10.1002/anie.201916257

文献信息

• On the scope of the double Ugi multicomponent stapling to produce helical peptides
  作者：Manuel G. Ricardo、Yadiel Vázquéz-Mena、Yuleidys Iglesias-Morales、Ludger A. Wessjohann、Daniel G. Rivera

  DOI：10.1016/j.bioorg.2021.104987

  日期：2021.8

  multicomponent stapling approach in its capacity to produce helical peptides from unstructured sequences. For this, three different stapling combinations were implemented and the CD spectra of the cyclic peptides were measured to determine the effect of the multicomponent macrocyclization on the resulting secondary structure. A new insight into some structural factors influencing the helicity type and content

  通过肽钉合方法稳定螺旋结构现在是一种成熟的技术，能够提供各种生物医学应用。最近，表明多组分大环化不仅是引入构象约束的有效方法，而且还允许在一锅法中将额外的功能结合到主食部分。这项工作调查了双 Ugi 多组分装订方法在从非结构化序列中产生螺旋肽的能力方面的范围。为此，实施了三种不同的装订组合，并测量了环肽的 CD 光谱，以确定多组分大环化对所得二级结构的影响。
• Rapid generation of macrocycles with natural-product-like side chains by multiple multicomponent macrocyclizations (MiBs)
  作者：Daniel G. Rivera、Otilie E. Vercillo、Ludger A. Wessjohann

  DOI：10.1039/b715393g

  日期：——

  A small parallel library of peptoid macrocycles with natural-product-derived side chains of biological importance was produced by Ugi-type multiple multicomponent macrocyclizations including bifunctional building blocks (Ugi-MiBs). Diverse exocyclic elements of high relevance in natural recognition processes, i.e., all functional amino acid residues (e.g., Cys, Arg, His, Trp) and even sugar moieties

  通过具有双功能构件（Ugi-MiBs）的Ugi型多重多组分大环化作用，产生了具有天然生物学意义的天然产物侧链的类肽大环化合物的小型平行文库。在自然识别过程中具有高度相关性的各种外环元素，即所有功能性氨基酸残基（例如，Cys，Arg，His，Trp）甚至糖部分，都可以通过一锅法引入不同类型的类肽中大环骨架。这可以通过使用Ugi-MiBs和N-保护的α-氨基酸或羧基官能化的碳水化合物的二胺/二异氰化物组合作为天然产物样环外元素的来源来举例说明。作为多个Ugi反应的酸成分，它们在大环核上以N-酰胺取代基的形式出现。
• COMPOSITION FOR OPTICAL MATERIAL
  申请人：MITSUBISHI GAS CHEMICAL COMPANY, INC.

  公开号：EP1316819A1

  公开（公告）日：2003-06-04

  A composition for optical material according to the present invention comprises as essential components, (a) a compound having in one molecule at least one group selected from the group consisting of isocyanate group and isothiocyanate group; (b) a compound having at least one mercapto group in one molecule; and (c) at least one inorganic component selected from the group consisting of sulfur, selenium, and inorganic compounds containing sulfur and/or selenium. A material produced by curing the composition by polymerization has a sufficiently high mechanical strength, and well-balanced optical properties, i.e., high refractive index and large Abbe's number, and is suitable as an optical material.

  根据本发明的光学材料组合物包括以下基本成分：(a)在一个分子中具有至少一个选自异氰酸酯基团和异硫氰酸基团的化合物；(b)在一个分子中具有至少一个巯基的化合物；和(c)至少一种选自硫、硒和含硫和/或硒的无机化合物的无机成分。通过聚合固化组合物生产的材料具有足够高的机械强度和均衡的光学特性，即高折射率和大阿贝数，适合用作光学材料。
• Composition for optical material
  申请人：——

  公开号：US20040026658A1

  公开（公告）日：2004-02-12

  A composition for optical material according to the present invention comprises as essential components, (a) a compound having in one molecule at least one group selected from the group consisting of isocyanate group and isothiocyanate group; (b) a compound having at least one mercapto group in one molecule; and (c) at least one inorganic component selected from the group consisting of sulfur, selenium, and inorganic compounds containing sulfur and/or selenium. A material produced by curing the composition by polymerization has a sufficiently high mechanical strength, and well-balanced optical, properties, i.e., high refractive index and large Abbe's number, and is suitable as an optical material.

  根据本发明的光学材料组合物包括以下基本成分：(a)在一个分子中具有至少一个选自异氰酸酯基团和异硫氰酸基团的基团的化合物；(b)在一个分子中具有至少一个巯基的化合物；和(c)至少一种选自硫、硒和含硫和/或硒的无机化合物的无机成分。通过聚合固化组合物生产的材料具有足够高的机械强度和均衡的光学特性，即高折射率和大阿贝数，适合用作光学材料。
• CONDUCTIVE ORGANOMETALLIC FRAMEWORK
  申请人：Yaghi Omar M.

  公开号：US20120017668A1

  公开（公告）日：2012-01-26

  The disclosure provides organometallic frameworks, catalysts and sensors. In one aspect, the organometallic framework comprises di-isocyanide group.