ethyl 3-amino-5-phenylbenzo[b]furan-2-carboxylate | 1228148-43-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: ethyl 3-amino-5-phenylbenzo[b]furan-2-carboxylate
• 英文别名: Ethyl 3-amino-5-phenyl-1-benzofuran-2-carboxylate
• CAS: 1228148-43-3
• 化学式: C₁₇H₁₅NO₃
• 分子量: 281.311
• InChiKey: YMKWUIWQLPMOHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  65.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 3-amino-5-phenylbenzo[b]furan-2-carboxylate 、 原甲酸三乙酯 在 氨 作用下， 以 甲醇 为溶剂， 反应 0.34h， 生成 8-phenyl[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
  参考文献：
  名称：

  Identification and hit-to-lead exploration of a novel series of histamine H4 receptor inverse agonists

  摘要：

  The identification and hit-to-lead exploration of a novel, potent and selective series of histamine H(4) receptor inverse agonists is described. The initial hit, 3A (IC(50) 19 nM) was identified by means of a ligand-based virtual screening approach. Subsequent medicinal chemistry exploration yielded 18I which possessed increased potency (R-enantiomer IC(50) 1 nM) as well as enhanced microsomal stability. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.097
• 作为产物：
  描述：

  在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 生成 ethyl 3-amino-5-phenylbenzo[b]furan-2-carboxylate
  参考文献：
  名称：

  Identification and hit-to-lead exploration of a novel series of histamine H4 receptor inverse agonists

  摘要：

  The identification and hit-to-lead exploration of a novel, potent and selective series of histamine H(4) receptor inverse agonists is described. The initial hit, 3A (IC(50) 19 nM) was identified by means of a ligand-based virtual screening approach. Subsequent medicinal chemistry exploration yielded 18I which possessed increased potency (R-enantiomer IC(50) 1 nM) as well as enhanced microsomal stability. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.097

文献信息

• Organic Compound, Light-Emitting Element, Light-Emitting Device, Electronic Device, and Lighting Device
  申请人：Semiconductor Energy Laboratory Co., Ltd.

  公开号：US20210206775A1

  公开（公告）日：2021-07-08

  Provided is a novel organic compound, a benzofuropyrimidine derivative or a benzothienopyrimidine derivative, which is an organic compound represented by General Formula (G1) below. In General Formula (G1), Q represents oxygen or sulfur. Furthermore, A is a group having 12 to 100 carbon atoms in total and includes one or more of a benzene ring, a naphthalene ring, a fluorene ring, a phenanthrene ring, a triphenylene ring, a heteroaromatic ring including a dibenzothiophene ring, a heteroaromatic ring including a dibenzofuran ring, a heteroaromatic ring including a carbazole ring, a benzimidazole ring, and a triphenylamine structure.

  提供了一种新型有机化合物，它是苯并呋喃嘧啶衍生物或苯并噻吩嘧啶衍生物，是由下列通式（G1）表示的有机化合物。 在通式（G1）中，Q代表氧或硫。此外，A是一种总共具有12至100个碳原子的基团，其中包括一个或多个苯环，萘环，芴环，菲环，三苯基烯环，一个含有二苯并硫杂环的杂环，一个含有二苯并呋喃环的杂环，一个含有咔唑环，苯并咪唑环和三苯胺结构的杂环。