4-(4-甲氧基苯基)异噁唑-5-胺 | 183666-47-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(4-甲氧基苯基)异噁唑-5-胺
• 英文名称: 5-amino-4-(4-methoxyphenyl)isoxazole
• 英文别名: 4-(4-Methoxyphenyl)isoxazol-5-amine；4-(4-methoxyphenyl)-1,2-oxazol-5-amine
• CAS: 183666-47-9
• 化学式: C₁₀H₁₀N₂O₂
• mdl: MFCD08446430
• 分子量: 190.202
• InChiKey: IDNIKDCAFQCCIS-UHFFFAOYSA-N

物化性质

• 沸点：
  370.1±37.0 °C(Predicted)
• 密度：
  1.211±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  61.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  4-(4-甲氧基苯基)异噁唑-5-胺 在 sodium azide 、 三氟乙酸 、 sodium nitrite 作用下， 生成 5-azido-4-(4-methoxyphenyl)isoxazole
  参考文献：
  名称：

  溶液中5-叠氮异恶唑热分解的速率和产物

  摘要：

  在5-叠氮基异恶唑与4-位的甲酰基，乙酰基或N-苯基亚氨基的溶液中热解导致形成双环产物。在没有这种4-取代基的情况下，导致开环，并且在两种情况下，预期的亚硝基烯烃中间体被2,3-二甲基丁-1,3-二烯成功地捕获。

  DOI：

  10.1039/p29960002111
• 作为产物：
  描述：

  2-(4-甲氧基苯基)-3-氧代丙腈 在 羟胺 作用下， 以 甲醇 为溶剂， 生成 4-(4-甲氧基苯基)异噁唑-5-胺
  参考文献：
  名称：

  溶液中5-叠氮异恶唑热分解的速率和产物

  摘要：

  在5-叠氮基异恶唑与4-位的甲酰基，乙酰基或N-苯基亚氨基的溶液中热解导致形成双环产物。在没有这种4-取代基的情况下，导致开环，并且在两种情况下，预期的亚硝基烯烃中间体被2,3-二甲基丁-1,3-二烯成功地捕获。

  DOI：

  10.1039/p29960002111

文献信息

• [EN] PHARMACEUTICAL COMPOUND<br/>[FR] COMPOSÉ PHARMACEUTIQUE
  申请人：IOMET PHARMA LTD

  公开号：WO2016026772A1

  公开（公告）日：2016-02-25

  Provided is a tryptophan-2,3-dioxygenase (TDO) and/or indoleamine-2,3-dioxygenase (IDO) inhibitor compound for use in medicine, which compound comprises the following formula (I): wherein X1 is selected from C and N; X3 and X5 may be the same or different and each is independently selected from C, N, O and S; Y is selected from N and O; Z is selected from C, N and O; each bond represented by a dotted line may independently be a double bond or a single bond, provided that valencies at each ring atom are maintained and provided that the ring Q contains at least one double bond and provided that the atom N has a double bond; R3 and R5 may be present or absent and may be the same or different and each is independently selected from H and a substituted or unsubstituted organic group, provided that the number of R3 groups present is such that the valency of X3 is maintained, and the number of R5 groups present is such that the valency of X5 is maintained; each R11 and R12 may be present or absent and may be the same or different and each is independently selected from H and a substituted or unsubstituted organic group, provided that the number of R11 and R12 groups present is such that the valency of Z is maintained; R21 is selected from H and a substituted or unsubstituted organic group; R22 may be present or absent and is selected from H and a substituted or unsubstituted organic group; and Cy is a cyclic organic group.

  提供一种色氨酸-2,3-二氧化酶（TDO）和/或吲哚酸-2,3-二氧化酶（IDO）抑制剂化合物，用于医学，该化合物包括以下公式（I）：其中X1选择自C和N；X3和X5可以相同或不同，且每个独立选择自C、N、O和S；Y选择自N和O；Z选择自C、N和O；由虚线表示的每个键可以独立地是双键或单键，前提是在每个环原子处的价电子数得到维持，并且在环Q中至少包含一个双键，并且原子N具有双键；R3和R5可以存在或不存在，可以相同或不同，且每个独立选择自H和取代或未取代的有机基团，前提是存在的R3基团数使X3的价电子数得到维持，存在的R5基团数使X5的价电子数得到维持；每个R11和R12可以存在或不存在，可以相同或不同，且每个独立选择自H和取代或未取代的有机基团，前提是存在的R11和R12基团数使Z的价电子数得到维持；R21选择自H和取代或未取代的有机基团；R22可以存在或不存在，选择自H和取代或未取代的有机基团；Cy是一个环状有机基团。
• Metalloprotease inhibitors containing a squaramide moiety
  申请人：Gege Christian

  公开号：US20080221128A1

  公开（公告）日：2008-09-11

  The present invention relates generally to pharmaceutical agents containing a heterocyclic moiety, and in particular, to heterocyclic metalloprotease inhibiting compounds. More particularly, the present invention provides a new class of heterocyclic MMP-3, MMP-8 and/or MMP-13 inhibiting compounds with a squaramide or benzoxazinone moiety, that exhibit an increased potency and selectivity in relation to currently known MMP-13, MMP-8 and MMP-3 inhibitors.
• Metalloprotease inhibitors containing a heterocyclic moiety
  申请人：Gege Christian

  公开号：US20080221095A1

  公开（公告）日：2008-09-11

  The present invention relates generally to pharmaceutical agents containing a heterocyclic moiety, and in particular, to heterocyclic metalloprotease inhibiting compounds. More particularly, the present invention provides a new class of heterocyclic MMP-3, MMP-8 and/or MMP-13 inhibiting compounds with a squaramide or benzoxazinone moiety, that exhibit an increased potency and selectivity in relation to currently known MMP-13, MMP-8 and MMP-3 inhibitors.
• PHARMACEUTICAL COMPOUND
  申请人：IOmet Pharma Ltd.

  公开号：US20170267668A1

  公开（公告）日：2017-09-21

  Provided is a tryptophan-2,3-dioxygenase (TDO) and/or indoleamine-2,3-dioxygenase (IDO) inhibitor compound for use in medicine, which compound comprises the following formula (I): wherein X 1 is selected from C and N; X 3 and X 5 may be the same or different and each is independently selected from C, N, O and S; Y is selected from N and O; Z is selected from C, N and O; each bond represented by a dotted line may independently be a double bond or a single bond, provided that valencies at each ring atom are maintained and provided that the ring Q contains at least one double bond and provided that the atom N has a double bond; R 3 and R 5 may be present or absent and may be the same or different and each is independently selected from H and a substituted or unsubstituted organic group, provided that the number of R 3 groups present is such that the valency of X 3 is maintained, and the number of R 5 groups present is such that the valency of X 5 is maintained; each R 11 and R 12 may be present or absent and may be the same or different and each is independently selected from H and a substituted or unsubstituted organic group, provided that the number of R 11 and R 12 groups present is such that the valency of Z is maintained; R 21 is selected from H and a substituted or unsubstituted organic group; R 22 may be present or absent and is selected from H and a substituted or unsubstituted organic group; and Cy is a cyclic organic group.