2,3-二氢-苯并[1,4]二噁英-2-羧酸 amide | 33070-04-1

• 物质功能分类: 有机原料 - 氨基化合物 - 酰胺类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 中文名称: 2,3-二氢-苯并[1,4]二噁英-2-羧酸 amide
• 中文别名: 2,3-二氢-苯并[1,4]二噁英-2-羧酸amide
• 英文名称: rac-1,4-benzodioxane-2-carboxamide
• 英文别名: rac-2,3-dihydro-1,4-benzodioxin-2-carboxamide；2,3-dihydro-benzo[1,4]dioxin-2-carboxylic acid amide；2,3-Dihydro-benzo[1,4]dioxin-2-carbonsaeure-amid；1,4-benzodioxane-2-carboxamide；2,3-Dihydro-1,4-benzodioxine-2-carboxamide；2,3-dihydro-1,4-benzodioxine-3-carboxamide
• CAS: 33070-04-1
• 化学式: C₉H₉NO₃
• mdl: MFCD00460692
• 分子量: 179.175
• InChiKey: LIQWNOWUUZXEPC-UHFFFAOYSA-N

物化性质

• 熔点：
  142-144 °C
• 沸点：
  390.5±42.0 °C(Predicted)
• 密度：
  1.310±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  61.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2932999099

反应信息

• 作为产物：
  描述：

  1,4-苯并二氧六环-2-甲酸乙酯 在 ammonium hydroxide 、 乙醇 作用下， 生成 2,3-二氢-苯并[1,4]二噁英-2-羧酸 amide
  参考文献：
  名称：

  Derivatives of 1,4-Benzodioxan. I. 1,4-Benzodioxan-2-carboxamides

  摘要：

  DOI：

  10.1021/ja01625a050

文献信息

• Characterization of an Indole-3-Acetamide Hydrolase from Alcaligenes faecalis subsp. parafaecalis and Its Application in Efficient Preparation of Both Enantiomers of Chiral Building Block 2,3-Dihydro-1,4-Benzodioxin-2-Carboxylic Acid
  作者：Pradeep Mishra、Suneet Kaur、Amar Nath Sharma、Ravinder S. Jolly

  DOI：10.1371/journal.pone.0159009

  日期：——

  drawback or other, such as low efficiency, uncommon and not so easily accessible chiral resolving agent and less than optimal enantiomeric purity. Our interest in finding a biocatalyst for efficient production of enantiomerically pure 2,3-dihydro-1,4-benzodioxin-2-carboxylic acid lead us to discover an amidase activity from Alcaligenes faecalis subsp. parafaecalis, which was able to kinetically resolve 2,3-dihydro-1

  2,3-二氢-1,4-苯并二恶英-2-羧酸的两种对映体都是有价值的手性合成子，可用于对映体特异性合成治疗剂，如（S）-甲磺酸多沙唑嗪，WB 4101，MKC 242、2,3-二氢-2-羟甲基-1,4-苯并二恶英和N- [2,4-氧代-1,3-噻唑烷-3-基] -2,3-二氢-1,4-苯并二恶英-2-羧酰胺。药物应用需要光学纯形式的这些对映异构体。然而，当前可用的方法具有一个或多个缺点，例如效率低，不常见且不那么容易获得的手性拆分剂和低于最佳对映体纯度。我们对寻找有效生产对映体纯的2,3-二氢-1,4-苯并二恶英-2-羧酸的生物催化剂的兴趣使我们发现了粪便产碱杆菌亚种的酰胺酶活性。粪便 能够动力学拆分E值大于200的2,3-二氢-1,4-苯并二恶英-2-羧酰胺。因此，在约50％的转化率下，> 99％ee产生了（R）-2,3-二氢-1,4-苯并二恶英-2-羧酸。剩余的酰胺具有（S）-构型和99
• [EN] FUNGICIDAL 3-{PHENYL[(HETEROCYCLYLMETHOXY)IMINO]METHYL}-HETEROCYCLE DERIVATIVES<br/>[FR] DÉRIVÉS 3-{PHENYL[(HETEROCYCLYLMETHOXY)IMINO]METHYL}-HETEROCYCLE FONGICIDES
  申请人：BAYER CROPSCIENCE AG

  公开号：WO2014135608A1

  公开（公告）日：2014-09-12

  The present invention provides 3-phenyl[(heterocyclylmethoxy)imino]methyl}-heterocyclyl derivatives of formula (I) Wherein A, X1 to X3, Y1 to Y5 represent various substituents.

  本发明提供了公式（I）的3-苯基[(杂环基甲氧基)亚胺]甲基}-杂环基衍生物，其中A、X1至X3、Y1至Y5代表各种取代基。
• Tao Kinase Modulators And Method Of Use
  申请人：Baly Lynn Deborah

  公开号：US20070208166A1

  公开（公告）日：2007-09-06

  The invention provides compounds and methods for inhibition of kinases, such as those of the TAO family, more specifically KIAA1361, TAO, and JIK kinases. The invention provides compounds for modulating protein kinase enzymatic activity for modulating cellular activities such as proliferation, differentiation, programmed cell death, migration and chemoinvasion. Compounds of the invention inhibit, regulate and/or modulate kinase receptor signal transduction pathways related to the changes in cellular activities as mentioned above, and the invention includes compositions which contain these compounds, and methods of using them to treat kinase-dependent diseases and conditions.

  该发明提供了用于抑制激酶的化合物和方法，例如TAO家族的激酶，更具体地是KIAA1361、TAO和JIK激酶。该发明提供了用于调节蛋白激酶酶活性以调节细胞活动（如增殖、分化、程序性细胞死亡、迁移和趋化入侵）的化合物。该发明的化合物抑制、调节和/或调节与细胞活动变化相关的激酶受体信号转导途径，并且该发明包括含有这些化合物的组合物，并且使用它们来治疗依赖激酶的疾病和状况的方法。
• Substituted aryl compounds as novel cyclooxygenase-2 selective inhibitors, compositions and methods of use related applications
  申请人：——

  公开号：US20020119977A1

  公开（公告）日：2002-08-29

  The invention describes novel substituted aryl compounds that are cyclooxygenase 2 (COX-2) selective inhibitors and novel compositions comprising at least one cyclooxygenase 2 (COX-2) selective inhibitor, and, optionally, at least one compound that donates, transfers or releases nitric oxide, stimulates endogenous synthesis of nitric oxide, elevates endogenous levels of endothelium-derived relaxing factor or is a substrate for nitric oxide synthase, and/or, optionally, at least one therapeutic agent, such as, steroids, nonsterodal antiinflammatory compounds (NSAID), 5-lipoxygenase (5-LO) inhibitors, leukotriene B 4 (LTB 4 ) receptor antagonists, leukotriene A 4 (LTA 4 ) hydrolase inhibitors, 5-HT agonists, 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) inhibitors, H 2 antagonists, antineoplastic agents, antiplatelet agents, thrombin inhibitors, thromboxane inhibitors, decongestants, diuretics, sedating or non-sedating anti-histamines, inducible nitric oxide synthase inhibitors, opioids, analgesics, Helicobaxcter pylori inhibitors, proton pump inhibitors, isoprostane inhibitors, and mixtures thereof. The invention also provides novel kits comprising at least one COX-2 selective inhibitor, and, optionally, at least one nitric oxide donor, and/or, optionally, at least one therapeutic agent. The novel cyclooxygenase 2 selective inhibitors of the invention can be optionally nitrosated and/or nitrosylated. The invention also provides methods for treating inflammation, pain and fever; for treating and/or improving the gastrointestinal properties of COX-2 selective inhibitors; for facilitating wound healing; for treating and/or preventing renal toxicity or other toxicities; for treating and/or preventing other disorders resulting from elevated levels of cyclooxygenase-2; and for improving the cardiovascular profile of COX-2 selective inhibitors.

  该发明描述了新型的取代芳基化合物，这些化合物是环氧合酶2（COX-2）选择性抑制剂，以及包含至少一种环氧合酶2（COX-2）选择性抑制剂的新型组合物。此外，还可以选择性地包含至少一种提供、转移或释放一氧化氮、刺激内源性一氧化氮合成、提高内源性内皮衍生松弛因子水平或是一氧化氮合酶底物的化合物，以及可选地包含至少一种治疗剂，如类固醇、非类固醇抗炎化合物（NSAID）、5-脂氧合酶（5-LO）抑制剂、白三烯B4（LTB4）受体拮抗剂、白三烯A4（LTA4）水解酶抑制剂、5-HT受体激动剂、3-羟基-3-甲基戊二酰辅酶A（HMG-CoA）抑制剂、H2受体拮抗剂、抗肿瘤药物、抗血小板药物、凝血酶抑制剂、前列腺素抑制剂、去充血剂、利尿剂、镇静或非镇静抗组胺药、诱导型一氧化氮合酶抑制剂、阿片类药物、镇痛剂、幽门螺杆菌抑制剂、质子泵抑制剂、异前列腺素抑制剂等，以及它们的混合物。该发明还提供了包含至少一种COX-2选择性抑制剂、可选地至少一种一氧化氮供体和/或可选地至少一种治疗剂的新型试剂盒。该发明中的新型环氧合酶2选择性抑制剂可以选择性地硝化和/或硝酰化。此外，该发明还提供了治疗炎症、疼痛和发热的方法；用于治疗和/或改善COX-2选择性抑制剂的胃肠特性；促进伤口愈合；用于治疗和/或预防肾毒性或其他毒性；用于治疗和/或预防由于环氧合酶-2水平升高而导致的其他疾病；以及用于改善COX-2选择性抑制剂的心血管特性的方法。
• [EN] DIHYDROBENZODIOXINE CARBOXAMIDE AND KETONE DERIVATIVES AS 5-HT4 RECEPTOR ANTAGONISTS<br/>[FR] DIHYDROBENZODIOXINE CARBOXAMIDE ET DERIVES DE CETONE UTILISES COMME ANTAGONISTES DU RECEPTEUR 5-HT4
  申请人：HOFFMANN LA ROCHE

  公开号：WO2000015636A1

  公开（公告）日：2000-03-23

  This invention relates to certain 5-HT4 receptor antagonist compounds represented by Formula (I), wherein Z is represented by formula (A) or (B), wherein R?1, R2, R3, R4 and R5¿ and the other substituents are as defined in the specification; and the individual isomers, racemic or non-racemic mixtures of isomers, and pharmaceutically acceptable salts or hydrates thereof. The invention further relates to pharmaceutical compositions containing such compounds and for their use as therapeutic agents.

  本发明涉及由公式(I)所代表的某些5-HT4受体拮抗剂化合物，其中Z由公式(A)或(B)所代表，其中R?1，R2，R3，R4和R5¿和其他取代基在说明书中定义；以及其单个异构体，混合物（包括混合物的外消旋体或非外消旋体混合物）和其药学上可接受的盐或水合物。本发明还涉及含有这种化合物的药物组合物及其作为治疗剂的用途。