1-Benzoxepine-4-carboxylic acid | 923169-40-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 英文名称: 1-Benzoxepine-4-carboxylic acid
• CAS: 923169-40-8
• 化学式: C₁₁H₈O₃
• mdl: MFCD08541457
• 分子量: 188.18
• InChiKey: YUXCMLDLILCXJV-UHFFFAOYSA-N

物化性质

• 沸点：
  311.8±31.0 °C(Predicted)
• 密度：
  1.326±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

反应信息

• 作为反应物：
  描述：

  1-Benzoxepine-4-carboxylic acid 在 2,5-二甲基吡啶 、 重水 、 palladium diacetate 、 2,4,6-triisopropyl-N-(pyridin-2-ylmethyl)benzamide 作用下， 以66 %的产率得到
  参考文献：
  名称：

  Palladium(II)‐Catalyzed Nondirected Late‐Stage C(sp2)−H Deuteration of Heteroarenes Enabled Through a Multi‐Substrate Screening Approach

  摘要：

  The importance of deuterium labelling in a variety of applications, ranging from mechanistic studies to drug‐discovery, has spurred immense interest in the development of new methods for its efficient incorporation in organic, and especially in bioactive molecules. The five‐membered heteroarenes at the center of this work are ubiquitous motifs in bioactive molecules and efficient methods for the deuterium labelling of these compounds are therefore highly desirable. However, the profound differences in chemical properties encountered between different heteroarenes hamper the development of a single set of broadly applicable reaction conditions, often necessitating a separate optimization campaign for a given type of heteroarene. In this study we describe the use of a multi‐substrate screening approach to identify optimal reaction conditions for different classes of heteroarenes from a minimal number of screening reactions. Using this approach, four sets of complementary reaction conditions derived from our dual ligand‐based palladium catalysts for nondirected C(sp2)–H activation were identified, that together enable the deuteration of structurally diverse heteroarenes, including bioactive molecules.

  DOI：

  10.1002/anie.202404421

文献信息

• ROCAGLAOL DERIVATIVES AS CARDIOPROTECTANT AGENTS AND AS ANTINEOPLASTIC AGENTS
  申请人：Universite De Strasbourg

  公开号：EP2358694A1

  公开（公告）日：2011-08-24
• [EN] BENZOXEPINE DERIVATIVES WHICH PROMOTE RELEASE OF GROWTH HORMONE<br/>[FR] DERIVES DE BENZOXEPINE PROMOTEURS DE LA LIBERATION D'HORMONE DE CROISSANCE
  申请人：FUJISAWA PHARMACEUTICAL CO., LTD.

  公开号：WO1998016527A1

  公开（公告）日：1998-04-23

  (EN) A pharmaceutically useful benzoxepine compound of formula (I), wherein R1 is 3-azetidinyl, 4-piperidyl or a group of the formula: -Y-NHR4, in which R4 is hydrogen or amino protective group, and Y is lower alkylene or cyclo(lower) alkylene; R2 is cyano and R3 is aryl; R2 is esterified carboxy and R3 is ar(lower)alkyl: or R2 and R3 are linked together to form formula (a), in which R5 is acyl, A is -(CH2)n-, in which n is 2, 3 or 4, vinylene or butenylene, X is bond or lower alkylene, and formula (b) is piperidino, and pharmaceutically acceptable salts thereof. The compound or a pharmaceutically acceptable salt thereof of the present invention has excellent promotion activity of growth hormone release for animals and human bodies.(FR) Composé de benzoxépine pharmaceutiquement utile défini par la formule (I), dans laquelle R1 est 3-azétidinyl, 4-pipéridyl ou un groupe de la formule -Y-NHR4 dans laquelle R4 est hydrogène ou un groupe amino protecteur et Y est alkylène inférieur ou cycloalkylène (inférieur), R2 est cyano et R3 est aryle; R2 est carboxy estérifié et R3 est aralkyle (inférieur); ou R2 et R3 sont liés pour former (a) dans laquelle R5 est acyle, A est -(CH2)n-, dans lequel n est 2, 3 ou 4, vinylène ou buténylène, X est la liaison ou alkylène inférieur et (b) est pipéridino, et sels pharmaceutiquement acceptables de ce composé. Le composé ou sel pharmaceutiquement acceptable de la présente invention présente une excellente activité promotrice de la libération d'hormone de croissance chez l'animal et dans l'organisme humain.
• [EN] ROCAGLAOL DERIVATIVES AS CARDIOPROTECTANT AGENTS AND AS ANTINEOPLASTIC AGENTS<br/>[FR] DÉRIVÉS DU ROCAGLAOL EN TANT QU'AGENTS CARDIOPROTECTEURS ET AGENTS ANTINÉOPLASIQUES
  申请人：UNIV STRASBOURG

  公开号：WO2010060891A1

  公开（公告）日：2010-06-03

  The present invention discloses new rocaglaol derivatives and the use of rocaglaol derivatives to prevent or to limit the cardiotoxicity of an antineoplastic agent, in particular to prevent or to limit the apoptosis of cardiomyocytes induced by such agent.