C-(3-异丙基-异恶唑-5-基)-甲胺盐酸盐 | 1216798-66-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: C-(3-异丙基-异恶唑-5-基)-甲胺盐酸盐
• 英文名称: 3-isopropyl-isoxazol-5-ylmethylamine hydrochloride
• 英文别名: (3-Isopropylisoxazol-5-YL)methanamine hydrochloride；(3-propan-2-yl-1,2-oxazol-5-yl)methanamine;hydrochloride
• CAS: 1216798-66-1
• 化学式: C₇H₁₂N₂O*ClH
• mdl: MFCD06739044
• 分子量: 176.646
• InChiKey: PRYWZYULEFRWJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.76
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.571
• 拓扑面积：
  52
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  N-羟基异丁基亚氨氯化肟 、 N-Boc-氨基丙炔 在 三乙胺 、 盐酸 作用下， 以 二氯甲烷 、 异丙醇 为溶剂， 反应 14.0h， 生成 C-(3-异丙基-异恶唑-5-基)-甲胺盐酸盐
  参考文献：
  名称：

  Process Development and Multikilogram Syntheses of XL228 Utilizing a Regioselective Isoxazole Formation and a Selective S_NAr Reaction to a Pyrimidine Core

  摘要：

  Route scouting, process development, and multikilogram syntheses of an IGF-1R/Src/Bcr-Abl inihibitor are reported. Key aspects of the developed route are a regioselective [3 + 2] isoxazole formation on a pyrimidine core and a selective SNAr addition of an aryl amine to a symmetrical dichloro substituted pyrimidine. The route contains six synthetic steps and was demonstrated twice on scale, delivering 4.6 and 11.2 kg (25% and 16% overall yield), for Phase I clinical studies.

  DOI：

  10.1021/op400137m

文献信息

• [EN] MODULATORS OF THE INTEGRATED STRESS PATHWAY<br/>[FR] MODULATEURS DE LA VOIE DE RÉPONSE INTÉGRÉE AU STRESS
  申请人：CALICO LIFE SCIENCES

  公开号：WO2017193041A1

  公开（公告）日：2017-11-09

  Provided herein are compounds, compositions, and methods useful for modulating the integrated stress response (ISR) and for treating related diseases; disorders and conditions.

  本文提供了用于调节综合应激反应（ISR）并治疗相关疾病、疾病和症状的化合物、组合物和方法。
• Modulators of the integrated stress pathway
  申请人：Calico Life Sciences LLC

  公开号：US10836725B2

  公开（公告）日：2020-11-17

  Provided herein are compounds, compositions, and methods useful for modulating the integrated stress response (ISR) and for treating related diseases; disorders and conditions.

  本文提供了用于调节综合应激反应（ISR）和治疗相关疾病、失调和病症的化合物、组合物和方法。
• MODULATORS OF THE INTEGRATED STRESS PATHWAY
  申请人：Calico Life Sciences LLC

  公开号：EP3452453B1

  公开（公告）日：2022-04-13
• Process Development and Multikilogram Syntheses of XL228 Utilizing a Regioselective Isoxazole Formation and a Selective S_NAr Reaction to a Pyrimidine Core
  作者：Nathan R. Guz、Helena Leuser、Erick Goldman

  DOI：10.1021/op400137m

  日期：2013.8.16

  Route scouting, process development, and multikilogram syntheses of an IGF-1R/Src/Bcr-Abl inihibitor are reported. Key aspects of the developed route are a regioselective [3 + 2] isoxazole formation on a pyrimidine core and a selective SNAr addition of an aryl amine to a symmetrical dichloro substituted pyrimidine. The route contains six synthetic steps and was demonstrated twice on scale, delivering 4.6 and 11.2 kg (25% and 16% overall yield), for Phase I clinical studies.