3-ethoxycarbonylaminomethylbenzylamine | 263854-40-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-ethoxycarbonylaminomethylbenzylamine
• 英文别名: N-ethoxycarbonyl-m-xylylenediamine；ethyl 3-(aminomethyl)benzylcarbamate；ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
• CAS: 263854-40-6
• 化学式: C₁₁H₁₆N₂O₂
• 分子量: 208.26
• InChiKey: XCPFNKCZYXAUNG-UHFFFAOYSA-N

物化性质

• 沸点：
  371.5±30.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-ethoxycarbonylaminomethylbenzylamine 在 氢氧化钾 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 乙醇 、 叔丁醇 为溶剂， 反应 120.0h， 生成
  参考文献：
  名称：

  Functionalized Flavin Receptors. Regulation of Redox Properties of 6-Azaflavin via Hydrogen Bondings with Melamine Derivatives Bearing Guanidinium Ion(s) in Organic Solvents

  摘要：

  Melamine derivatives bearing guanidinium ion(s) were synthesized as a flavin receptor using hydrogen bonds. The receptors bind 6-aza-10-dodecylisoalloxazine (6-azaflavin, 6-AzaFl) quite strongly via five or seven hydrogen bonds in CHCl3 or CHCl3-MeCN. Redox potentials of 6-AzaFl were considerably affected by hydrogen bondings of the receptors (positive shift: Delta E-1/2 = 220-317 mV). Anionic semiquinone radical of 6-AzaFl was found to be stabilized by hydrogen bondings with a melamine derivative bearing an N-phenylguanidinium ion or two guanidinium ions. Effects of the hydrogen bondings on the oxidation activity of 6-AzaFl were kinetically investigated for the oxidation of N-benzyl-1,4-dihydronicotinamide (BNAH) and PhSH in CHCl3-MeCN under anaerobic conditions. It was found that the N(1)-hydrogen bonding facilitates a slight BNAH oxidation (<10-fold) and the N(5)-hydrogen bonding remarkably accelerates the rate of PhSH oxidation (10(3)-10(4)-fold).

  DOI：

  10.1021/jo9913210
• 作为产物：
  描述：

  N-[3-(aminomethyl)benzyl]-2,2,2-trifluoroacetamide 在 potassium carbonate 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 3.33h， 生成 3-ethoxycarbonylaminomethylbenzylamine
  参考文献：
  名称：

  Characterization of mono- and diaminopyrimidine derivatives as novel, nonpeptide gonadotropin releasing hormone (GnRH) receptor antagonists

  摘要：

  A novel series of derivatives of mono- and diaminopyrimidines 1 potently displaced binding of a radiolabeled GnRH analogue to human and rat GnRH receptors. Analogues from these series competitively antagonized GnRH-stimulated increases in extracellular acidification in vitro and suppressed GnRH-mediated increases in circulating luteinizing hormone (LH) in castrated rats and testosterone in intact rats. These compounds or their analogues may be useful in treating sex hormone-dependent disease. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00756-4

文献信息

• NON-PEPTIDE GnRH AGENTS, METHODS AND INTERMEDIATES FOR THEIR PREPARATION
  申请人：AGOURON PHARMACEUTICALS, INC.

  公开号：EP1105120B1

  公开（公告）日：2005-03-23
• EP1105120A4
  申请人：——

  公开号：EP1105120A4

  公开（公告）日：2001-12-19
• NON-PEPTIDE GNRH AGENTS, PHARMACEUTICAL COMPOSITIONS AND METHODS FOR THEIR USES, AND PROCESSES FOR PREPARING THEM
  申请人：Agouron Pharmaceuticals, Inc.

  公开号：EP1401427A2

  公开（公告）日：2004-03-31
• EP1401427A4
  申请人：——

  公开号：EP1401427A4

  公开（公告）日：2004-12-01
• US7101878B1
  申请人：——

  公开号：US7101878B1

  公开（公告）日：2006-09-05