苯甲酸,3,5-二(氨基甲基)-,甲基酯 | 105995-42-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 环羧酸
• 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: 苯甲酸,3,5-二(氨基甲基)-,甲基酯
• 英文名称: 3,5-bis(aminomethyl)benzoic acid methyl ester
• 英文别名: methyl 3,5-bis(aminomethyl)benzoate
• CAS: 105995-42-4
• 化学式: C₁₀H₁₄N₂O₂
• 分子量: 194.233
• InChiKey: BVRBASQKOXPGDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  78.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  苯甲酸,3,5-二(氨基甲基)-,甲基酯 在 盐酸 作用下， 生成 3,5-二氨甲基苯甲酸
  参考文献：
  名称：

  谷胱甘肽S-转移酶的二价抑制剂：间隔长度对同工酶选择性的影响。

  摘要：

  谷胱甘肽 S 转移酶 (GST) 是一种胞质酶，可催化谷胱甘肽与多种外源性和内源性亲电子试剂的结合。GST 的高亲和力、同工酶特异性抑制剂需要用作药理学工具和潜在的治疗剂。由于 GST 酶的广泛底物结合能力，选择性抑制剂的设计受到阻碍。GST 是二聚酶，因此为实现抑制剂选择性提供了独特的鉴别器：每个单体单元上结合位点之间的距离作为其四元组织的函数。制备了非选择性 GST 抑制剂 ethacrynic 酸的二价类似物，对 GST A1-1 同工酶的选择性超过 GST P1-1（IC50 值为 13.7 对 1022 nM，

  DOI：

  10.1016/j.bmcl.2006.04.041
• 作为产物：
  描述：

  3,5-二甲基苯甲酸 在 N-溴代丁二酰亚胺(NBS) 、 硫酸 、 三苯基膦 、 过氧化苯甲酰 作用下， 以 四氢呋喃 、 四氯化碳 、 水 为溶剂， 反应 25.0h， 生成 苯甲酸,3,5-二(氨基甲基)-,甲基酯
  参考文献：
  名称：

  Solvent-Induced Amphiphilic Molecular Baskets:  Unimolecular Reversed Micelles with Different Size, Shape, and Flexibility

  摘要：

  Amphiphilic molecular baskets were obtained by attaching facially amphiphilic cholate groups to a covalent scaffold (calix[4] arene or 1,3,5-2,4,6-hexasubstituted benzene). In a solvent mixture consisting of mostly a nonpolar solvent (i.e., CCl4) and a polar solvent (i.e., DMSO), the hydrophilic faces of cholates turned inward to form a reversed-micelle-like conformer whose stability was strongly influenced by the number of the cholates and the topology of the scaffold. Preferential solvation of the hydrophilic faces of cholates within the molecule by the polar solvent was cooperative and gave the fundamental driving force to the conformational change. The reversed-micelle-like conformer was most stable in structures that allowed multiple cholates to form a microenvironment that could efficiently enrich the polar solvent molecules from the bulk solvent mixture.

  DOI：

  10.1021/jo0607663

文献信息

• Oligonucleoside cleavage compounds and therapies
  申请人：Genta Incorporated

  公开号：US05854410A1

  公开（公告）日：1998-12-29

  Methods and compounds for selective cleavage of nucleic acid are described. The compounds generally contain three functionalities: (1) an oligonucleoside portion which is substantially complementary to at least a portion of the target nucleic acid, thereby providing selectivity to the compound; (2) a non-complementary portion which replaces one of the otherwise-complementary nucleoside bases in the oligonucleoside and which serves to place the target nucleic acid strand into a conformation that favors the cleavage of a phosphodiester linkage opposite the non-complementary portion; and (3) a cleavage moiety which possesses one or more and preferably two or more of the features of (a) proton donation, (b) proton acceptance, (c) hydrogen bonding, (d) charge neutralization and (e) Lewis acidity. These compounds may be used for the study and treatment of diseases involving foreign genetic materials or alterations to or inappropriate expression of genomic DNA.

  本文介绍了用于选择性剪切核酸的方法和化合物。这些化合物一般包含三种功能：（1）寡核苷酸部分，与目标核酸至少部分互补，从而为化合物提供选择性；（2）非互补部分，替换了寡核苷酸中的一个互补核苷酸碱基，并使目标核酸链处于有利于剪切非互补部分相对的磷酸二酯键的构象中；（3）剪切基团，具有一个或更多，优选地具有两个或更多的以下特征：（a）质子给予，（b）质子接受，（c）氢键形成，（d）电荷中和和（e）路易斯酸性。这些化合物可用于研究和治疗涉及外来遗传物质或基因组DNA的改变或不适当表达的疾病。
• Martin, Vladimir V.; Lex, Laszlo; Keana, John F. W., Organic Preparations and Procedures International, 1995, vol. 27, # 1, p. 117 - 120
  作者：Martin, Vladimir V.、Lex, Laszlo、Keana, John F. W.

  DOI：——

  日期：——
• Binding of a hemoregulatory tetrapeptide by a bis-guanidinium crown ether
  作者：Andreas Späth、Burkhard König

  DOI：10.1016/j.tet.2010.06.024

  日期：2010.8

  A synthetic receptor for the molecular recognition of a tetrapeptide in aqueous buffer was obtained by combining a luminescent crown ether with two pyrrole-guanidinium moieties. The compound interacts with ammonium carboxylates of complementary geometry and binds the hemoregulatory peptide Ac-Ser-Asp-Lys-Pro with K=7 x 10(3) M(-1) at physiological pH. Shorter fragments and other tetrapeptides show no or significant reduced affinity. The binding of the target peptide to the functionalized crown ether is signalled by an increase of its emission intensity. (c) 2010 Elsevier Ltd. All rights reserved.
• 4-Aminobenzyl-Substituted Diethylenetriaminepentaacetic Acid Pentamethyl Ester: A Convenient Intermediate for Attachment of a DTPA Moiety to Amine-Containing Target Molecules
  作者：Vladimir V. Martinxy、John F. W. Keana

  DOI：10.1080/00397919508015498

  日期：1995.11

  4-Aminobenzyl-substituted DTPA pentamethyl ester 2 is a versatile reagent for the attachment of a DTPA moiety to amine-containing target molecules.
• PURIFICATION OF SYNTHETIC OLIGOMERS
  申请人：Fang Shiyue

  公开号：US20080081902A1

  公开（公告）日：2008-04-03

  This invention provides a novel method for purifying synthetic oligomers comprising capping, polymerizing and separating any failure sequences produced during oligomer synthesis. Either the failure sequence or the full-length oligomer may be polymerized. Optionally, small molecule impurities may also be incorporated into the polymerized material. The invention provides novel capping agents having a polymerizable functional group. The invention also provides kits comprising at least one composition of the present invention.