4-[2-(2-嘧啶氨基)乙氧基]苯甲酸 | 174665-28-2

• 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: 4-[2-(2-嘧啶氨基)乙氧基]苯甲酸
• 英文名称: 4-[2-(pyrimidin-2-ylamino)ethyloxy]benzoic acid
• 英文别名: Benzoic acid, 4-[2-(2-pyrimidinylamino)ethoxy]-；4-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
• CAS: 174665-28-2
• 化学式: C₁₃H₁₃N₃O₃
• 分子量: 259.265
• InChiKey: VNACKGDCXCBGMM-UHFFFAOYSA-N

物化性质

• 沸点：
  500.7±56.0 °C(Predicted)
• 密度：
  1.344±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  84.3
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-[2-(2-嘧啶氨基)乙氧基]苯甲酸 在 N-甲基吗啉 、 1-羟基苯并三唑 、 苯甲醚 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 90.0h， 生成 3-{4-[2-(pyrimidin-2-ylamino)ethyloxy]benzoylamino}-2(S)-benzenesulfonylaminopropionic acid
  参考文献：
  名称：

  Nonpeptide α_vβ₃ Antagonists. 1. Transformation of a Potent, Integrin-Selective α_IIbβ₃ Antagonist into a Potent α_vβ₃ Antagonist

  摘要：

  Modification of the potent fibrinogen receptor (alpha(IIb)beta(3)) antagonist 1 generated compounds with high affinity for the vitronectin receptor alpha(v)beta(3). Sequential modification of the basic N-terminus of 1 led to the identification of the 5,6,7,8-tetrahydro[1,8]naphthyridine moiety (THN) as a lipophilic, moderately basic N-terminus that provides molecules with excellent potency and selectivity for the integrin receptor alpha(v)beta(3). The THN-containing analogue 5 is a potent inhibitor of bone resorption in vitro and in vivo. In addition, the identification of a novel, nonpeptide radioligand with high affinity to alpha(v)beta(3) is also reported.

  DOI：

  10.1021/jm000133v
• 作为产物：
  描述：

  4-(2-氨基乙氧基)苯甲酸甲酯 在 sodium hydroxide 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 4-[2-(2-嘧啶氨基)乙氧基]苯甲酸
  参考文献：
  名称：

  Nonpeptide α_vβ₃ Antagonists. 1. Transformation of a Potent, Integrin-Selective α_IIbβ₃ Antagonist into a Potent α_vβ₃ Antagonist

  摘要：

  Modification of the potent fibrinogen receptor (alpha(IIb)beta(3)) antagonist 1 generated compounds with high affinity for the vitronectin receptor alpha(v)beta(3). Sequential modification of the basic N-terminus of 1 led to the identification of the 5,6,7,8-tetrahydro[1,8]naphthyridine moiety (THN) as a lipophilic, moderately basic N-terminus that provides molecules with excellent potency and selectivity for the integrin receptor alpha(v)beta(3). The THN-containing analogue 5 is a potent inhibitor of bone resorption in vitro and in vivo. In addition, the identification of a novel, nonpeptide radioligand with high affinity to alpha(v)beta(3) is also reported.

  DOI：

  10.1021/jm000133v

文献信息

• Pyridyl and naphthyridyl compounds for inhibiting osteoclast-mediated
  申请人：Merck & Co., Inc.

  公开号：US05741796A1

  公开（公告）日：1998-04-21

  Compounds of the following general structure X-Y-Z-Aryl-A-B, for example, ##STR1## which inhibit osteoclast mediated bone resorption. Specifically, the compounds are useful for treating mammals suffering from a bone condition caused or mediated by increased bone resorption, who are in need of such therapy. The compounds may be administered in oral dosage forms such as tablets, capsules, e.g. sustained release capsules, powders, granules, and suspensions.

  以下具有一般结构X-Y-Z-Aryl-A-B的化合物，例如##STR1##，可以抑制破骨细胞介导的骨吸收。具体而言，这些化合物可用于治疗因骨吸收增加引起或介导的骨病症状的哺乳动物，需要此类治疗。这些化合物可以以口服剂量形式给予，例如片剂、胶囊，例如持续释放胶囊，粉末，颗粒和悬浮液。
• Guainidino, formamidino, amino and related compounds for inhibiting
  申请人：Merck & Co., Inc.

  公开号：US05929120A1

  公开（公告）日：1999-07-27

  Compounds of the following general structure X--Y--Z-Aryl-A--B, ##STR1## which inhibit osteoclast mediated bone resorption.

  下列一般结构为X--Y--Z-Aryl-A--B的化合物，可以抑制破骨细胞介导的骨吸收。##STR1##
• COMPOUNDS FOR INHIBITING OSTEOCLAST-MEDIATED BONE RESORPTION
  申请人：Merck & Co., Inc.

  公开号：EP0760658A1

  公开（公告）日：1997-03-12
• EP0760658A4
  申请人：——

  公开号：EP0760658A4

  公开（公告）日：1997-09-17
• US7803399B2
  申请人：——

  公开号：US7803399B2

  公开（公告）日：2010-09-28