2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one | 1567839-56-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one
• 英文别名: 2,3,3a,4,5,6-Hexahydrobenzo[de]isoquinolin-1-one
• CAS: 1567839-56-8
• 化学式: C₁₂H₁₃NO
• 分子量: 187.241
• InChiKey: LIYNNEXXAUJWRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  3-(溴甲基)苯甲酸甲酯 在 2,2'-联吡啶 、 copper(l) iodide 、 草酰氯 、 dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer 、 potassium carbonate 、 cesium pivalate 、 potassium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 水 、 乙酸乙酯 、 甲苯 、 乙腈 为溶剂， 反应 12.0h， 生成 2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one
  参考文献：
  名称：

  Rh(iii)-Catalyzed intramolecular redox-neutral cyclization of alkenes via C–H activation

  摘要：

  生物学上引人关注的融合多环内酰胺已通过一种分子内氧化还原中性环化过程制备。通过适当选择带有多种侧链烯烃的底物，可以激活并功能化较不利的C-H键。这种C-H键的活化在温和条件下进行，无需外部氧化剂，并且对取代基具有广泛的适用性。

  DOI：

  10.1039/c4cc00029c

文献信息

• Process for the Preparation of Substantially Pure Palonosetron and its Acid Salts
  申请人：Chatterjee Sugata

  公开号：US20110021778A1

  公开（公告）日：2011-01-27

  This invention relates to an improved and scalable process for the preparation of substantially pure palonosetron and its acid addition salts, in particular hydrochloride (I) which comprises of, (a) converting intermediate (IIa) as such or as its freebase (II) to a crude mixture of diastereomeric palonosetrons (VIII) or (VIIIa) contaminated with varying amounts of unconverted intermediate (II) or (IIa) via hydrogenation under pressure with an appropriately chosen hydrogenation catalyst in an suitable organic solvent. (b) making the resulting crude mixture of diastereomeric palonosetrons (VIII) or (VIIIa) contaminated with varying amounts of unconverted intermediate (II) or (IIa) substantially free from (II) or (IIa) via halogenation reaction. (c) Finally, converting the resulting diastereomeric palonosetron (VIII) or its hydrochloride (VIIIa) substantially free from intermediate (II) or (IIa) to the desired palonosetron hydrochloride (I) in substantially pure form via selective crystallization from a suitable single or mixture of organic solvents.

  本发明涉及一种改进和可扩展的过程，用于制备基本纯的帕洛诺塞特龙及其酸加成盐，特别是盐酸盐（I），其包括：(a)将中间体（IIa）直接或作为其自由碱（II）转化为不纯的对映异构体帕洛诺塞特龙（VIII）或（VIIIa）的混合物，其受到适当选择的氢化催化剂在适当的有机溶剂中进行加压氢化所污染，其中含有不同量的未转化的中间体（II）或（IIa）；(b)通过卤化反应将得到的不纯的对映异构体帕洛诺塞特龙（VIII）或（VIIIa）的混合物，其受到不同量的未转化中间体（II）或（IIa）的污染，使其基本上不含（II）或（IIa）；(c)最后，通过从适当的单个或混合有机溶剂中选择性结晶，将基本上不含中间体（II）或（IIa）的对映异构体帕洛诺塞特龙（VIII）或其盐酸盐（VIIIa）转化为所需的基本纯帕洛诺塞特龙盐酸盐（I）。
• FORMULATIONS OF FOSAPREPITANT AND APREPITANT
  申请人：Zhuhai Beihai Biotech Co., Ltd.

  公开号：EP4019023A1

  公开（公告）日：2022-06-29

  This document relates to a composition comprising fosaprepitant, or a pharmaceutically acceptable salt thereof, and human serum albumin, wherein the fosaprepitant, or a pharmaceutically acceptable salt thereof, and the human serum albumin in the composition have a ratio by weight from about 1:0.1 to about 1:500. This document also relates to a composition comprising aprepitant and human serum albumin, wherein the aprepitant and the human serum albumin in the composition have a ratio by weight from about 1:80 to about 1:1000. This document also relates to a composition comprising fosaprepitant, or a pharmaceutically acceptable salt thereof, aprepitant and human serum albumin.

  本文涉及一种包含福沙匹坦或其药学上可接受的盐和人血清白蛋白的组合物，其中组合物中的福沙匹坦或其药学上可接受的盐与人血清白蛋白的重量比为约1:0.1至约1:500。本文还涉及一种包含阿瑞匹坦和人血清白蛋白的组合物，其中组合物中的阿瑞匹坦和人血清白蛋白的重量比为约 1:80 至约 1:1000。本文还涉及一种包含福沙匹坦或其药学上可接受的盐、阿普瑞坦和人血清白蛋白的组合物。
• Pharmaceutical compositions and methods for anesthesiological applications
  申请人：IMPRIMIS PHARMACEUTICALS, INC.

  公开号：US10166240B2

  公开（公告）日：2019-01-01

  Pharmaceutical compositions and methods for inducing conscious sedation using such compositions are described, the compositions including a benzodiazepine-based compound, a NMDA antagonist, and optionally a β-blocker, antiemetic, an NSAID, and/or an antihistamine medication. Methods for fabricating the compositions and using them for anesthesiological applications are also described.

  本文描述了使用此类组合物诱导清醒镇静的药物组合物和方法，组合物包括苯二氮卓类化合物、NMDA拮抗剂，以及可选的β-受体阻滞剂、止吐药、非甾体抗炎药和/或抗组胺药物。此外，还介绍了制造这些组合物并将其用于麻醉学应用的方法。
• Compositions for delivering 5-ht agonists across the oral mucosa and methods of use thereof
  申请人：Singh N. Nikhilesh

  公开号：US20070059254A1

  公开（公告）日：2007-03-15

  The present invention provides novel compositions for the delivery of a 5-hydroxytryptamine (5-HT) agonist across the oral mucosa. In particular, the buffer system in the compositions of the present invention raises the pH of saliva to a pH greater than about 9.9, thereby facilitating the substantially complete conversion of the 5-HT agonist from its ionized to its unionized form. As a result, the dose of 5-HT agonist is rapidly and efficiently absorbed by the oral mucosa. Furthermore, delivery of the 5-HT agonist across the oral mucosa advantageously bypasses hepatic first pass metabolism of the drug and avoids enzymatic degradation of the drug within the gastrointestinal tract. Methods for using the compositions of the present invention for treating migraines are also provided.
• PALONOSETRON METABOLITES
  申请人：Mossi Waldo

  公开号：US20120253046A1

  公开（公告）日：2012-10-04

  Provided are metabolites of palonosetron that can be used in treating animals, particularly humans, of the formula (I): or a pharmaceutically acceptable salt or prodrug thereof; wherein R 1 and R 4 independently can be H, hydroxyl, or carbonyl; and wherein R 3 can be Formule (II) or Formule (III).