甘氨酸正己酯.盐酸盐 | 75980-28-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 甘氨酸正己酯.盐酸盐
• 中文别名: 甘氨酸正己酯；甘氨酸N-己醚盐酸盐
• 英文名称: glycine hexyl ester hydrochloride
• 英文别名: (2-Hexoxy-2-oxoethyl)azanium;chloride
• CAS: 75980-28-8
• 化学式: C₈H₁₇NO₂*ClH
• 分子量: 195.689
• InChiKey: QVGQRFWBWZCMEN-UHFFFAOYSA-N

物化性质

• 熔点：
  68-72°C
• 稳定性/保质期：

  远离氧化物、热源、明火和火花。

计算性质

• 辛醇/水分配系数(LogP)：
  1.49
• 重原子数：
  12
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  52.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 安全说明：
  S22,S24/25
• 海关编码：
  2922499990

反应信息

• 作为反应物：
  描述：

  1-octanoylindoline-2,3-dione 、 甘氨酸正己酯.盐酸盐 在 碳酸氢钠 作用下， 以 二氯甲烷 、 水 为溶剂， 以42%的产率得到hexyl 2-(2-(2-octanamidophenyl)-2-oxoacetamido)acetate
  参考文献：
  名称：

  Chirality of the molecular assembly determined by intra-/inter-N–H⋯O hydrogen bonding in doubly substituted N-octanoylglyoxylic amides

  摘要：

  N-Octanoylglyoxylic amides have been synthesized from N-octanoylisatins and their self-assembly analyzed in the solid state by X-ray crystallography. Of the seven compounds, only two utilize intramolecular N1-H1 center dot center dot center dot O2 hydrogen bonds, whereas five of them forgo this intramolecular hydrogen bond to achieve two centrosymmetric N-H center dot center dot center dot O bonds possessing a non-planar conformation with intramolecular triple C=O center dot center dot center dot C=O dipolar contacts. These alternative conformations with resulting intermolecular interactions influence the self-assembly process distinctly; the former have molecules packed in chiral space groups whereas the latter associate in non-chiral space groups. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.07.052

文献信息

• Synthesis, Structures, and Conformations of Linked Bis-Glyoxylamides Derived from Bis-Acylisatins
  作者：Venty Suryanti、Glenn C. Condie、Mohan Bhadbhade、Roger Bishop、David StC. Black、Naresh Kumar

  DOI：10.1071/ch14135

  日期：——

  A series of bis-glyoxylamides possessing hydrophobic alkyl chains was successfully synthesised by ring opening of bis-acylisatins with amines or amino acid alkyl esters. The crystal structures revealed the interplay of intra- and intermolecular interactions (NH···O and C=O···C=O interactions) and the conformations of these long molecules.

  通过用胺或氨基酸烷基酯打开双乙酰异构胺的环，成功合成了一系列具有疏水烷基链的双乙酰氧基酰胺。晶体结构揭示了分子内和分子间的相互作用（NH--O 和 C=O-C=O 相互作用）以及这些长分子的构象。
• Self-assembly of alkyl N-acetylglyoxylic amides of varying chain lengths
  作者：Venty Suryanti、Mohan Bhadbhade、Roger Bishop、David StC Black、Naresh Kumar

  DOI：10.1039/c2ce25994j

  日期：——

  Alkyl N-acetylglyoxylic amides have been synthesised from N-acetylisatins and their self-assembly studied in the solid state by X-ray crystallography. Different molecular conformations were observed for molecules 5a, 5b, 5d and 6b, which have a strong influence on their supramolecular organization in the crystals. Both strong and weak interactions played key roles in the self-assembly process and the formation of well-defined supramolecular architectures. Crystal structures of 5b revealed novel CO⋯CO (carbonyl–carbonyl) dipolar interactions involving three carbonyl groups and intermolecular halogen bonding interactions, either C–H⋯Br contacts with inclusion of cyclohexane in 5b-1 or Br⋯Br contacts without the inclusion of solvent in 5b-2.

  我们从 N-acetylisatins 合成了烷基 N-acetylglyoxylic amides，并通过 X 射线晶体学研究了它们在固态下的自组装。在分子 5a、5b、5d 和 6b 中观察到了不同的分子构象，这对它们在晶体中的超分子组织有很大影响。强相互作用和弱相互作用在自组装过程和形成定义明确的超分子结构中都发挥了关键作用。5b 的晶体结构揭示了涉及三个羰基的新型 CO⋯CO（羰基-羰基）双极相互作用和分子间的卤素键相互作用，5b-1 中含有环己烷的 C-H⋯Br 接触或 5b-2 中不含有溶剂的 Br⋯Br 接触。