3-(2,6-二氯苯基)-5-甲基异恶唑-4-甲醛 | 849060-70-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-(2,6-二氯苯基)-5-甲基异恶唑-4-甲醛
• 中文别名: 3-(2,6-二氯苯基)-5-甲基异噁唑-4-甲醛
• 英文名称: [3-(2,6-dichloro-phenyl)-5-methyl-isoxazol-4-yl]-methanone
• 英文别名: [3-(2,6-dichloro-phenyl)-5-methylisoxazol-4-yl]-methanon；3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbaldehyde；3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
• CAS: 849060-70-4
• 化学式: C₁₁H₇Cl₂NO₂
• 分子量: 256.088
• InChiKey: ANMKENNHBMIBJC-UHFFFAOYSA-N

物化性质

• 沸点：
  378.2±42.0 °C(Predicted)
• 密度：
  1.402±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  3

文献信息

• [EN] COMPOUNDS FOR MODULATING FXR<br/>[FR] COMPOSÉS POUR LA MODULATION DE FXR
  申请人：NANJING RUIJIE PHARMA CO LTD

  公开号：WO2020249064A1

  公开（公告）日：2020-12-17

  Provided herein are compounds of Formula (I), a stereoisomer, enantiomer or a pharmaceutically acceptable salt thereof; wherein variables are as defined herein; and their pharmaceutical compositions, which are useful as modulators of the activity of Farnesoid X receptors (FXR).

  本文提供的是式（I）的化合物，其立体异构体，对映异构体或其药用盐；其中变量如本文所定义；以及它们的药物组成物，可用作法尼索德X受体（FXR）活性调节剂。
• 1-Sulpho-2-oxoazetidine derivatives, their production and pharmaceutical compositions thereof
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0021678A1

  公开（公告）日：1981-01-07

  The invention relates to novel 1-sulpho-2-oxoazetidine derivatives, which are shown by the formula: wherein R, is amino, acylated amino or protected amino, and X is hydrogen or methoxy, and methods for producing them. The derivatives are of value as medicines in the treatment of bacterial infections or intermediates thereof.

  本发明涉及新型 1-磺酸基-2-氧代氮杂环丁烷衍生物，其结构如式所示： 其中R，是氨基，酰化氨基或保护氨基，X是氢或甲氧基，以及生产它们的方法。这些衍生物可作为治疗细菌感染的药物或其中间体。
• Method of preparing 1-sulfo-2-oxoazetidine derivatives and intermediates therefor
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0053387A1

  公开（公告）日：1982-06-09

  1-Sulfo-2-oxoazetidine derivatives represented by the formula (I) wherein R, stands for an amino group which may optionally be acylated or protected, and X stands for hydrogen or methoxy, is produced by subjected a 1-t-butyl or isopropylsilyl derivative of a compound represented by the formula (II) wherein R2 stands for an amino group which is acylated or protected, and X is of the same meaning as defined above, to sulfonation, followed by, when R2 is a protected amino group, removing the protective group, if necessary. The compounds represented by the formula (I) have an excellent antibacterial and β-lactamase-inhibitory activity, thus being useful as drugs for humans and domestic animals.

  由式（I）表示的 1-磺基-2-氧代氮杂环丁烷衍生物 将式（II）所代表化合物的 1-叔丁基或异丙基硅烷衍生物，其中 R2 代表可选择酰化或保护的氨基，X 代表氢或甲氧基，进行硫化而制得。 其中 R2 代表酰化或受保护的氨基，X 的含义与上述定义相同。 式 (I) 所代表的化合物具有优异的抗菌和抑制 β-内酰胺酶活性，因此可作为人类和家畜的药物。
• 1-Sulfo-2-oxoazetidine derivatives, their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0053816A1

  公开（公告）日：1982-06-16

  A 1-sulfo-2-oxoazetidine derivative of formula wherein R is a residue derived from an organic compound by removal of one hydrogen atom attached to a carbon atom thereof; R' is an amino group which may optionally be , acylated or protected; X is hydrogen or methoxy, and methods of producing said compound (I) which may be written as follows or wherein the symbols have the same meanings as respectively defined above. The compound (I) has improved antimicrobial and β-lactamase-inhibitory activities and is of value as drugs for human beings and domesticated animals.

  一种 1-磺基-2-氧代氮杂环丁烷衍生物，其式中，R 是有机化合物的残基，通过去除连接到其碳原子上的一个氢原子而得到；R'是氨基，可任选被酰化或保护；X 是氢或甲氧基，以及生产所述化合物 (I) 的方法，其可如下写法或其中的符号分别具有与上述定义相同的含义。 该化合物 (I) 具有更好的抗菌活性和β-内酰胺酶抑制活性，具有作为人类和驯养动物药物的价值。
• Method for production of cephalosporin compounds
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0074611A2

  公开（公告）日：1983-03-23

  A novel method of producing a cephalosporin compound of the formula wherein R' is a hydrogen atom or an acyl group; R is a hydrogen atom or an ester residue; the dotted line means a double bond in 2- or 3-position of the cephem ring; and R4 is a nucleophilic compound residue, or a salt thereof, directly in one step from a compound of the formula wherein R', R and the dotted line have the meanings defined above, or a salt thereof, by reacting in the presence of an organic solvent the compound [II] or a salt thereof, a nucleophilic compound or a salt thereof, and (1) a trivalent or pentavalent cyclic phosphorus compound having a partial structure of the formula wherein W is an oxygen atom, a sulfur atom or NR2; W1 is an oxygen atom, a sulfur atom or NR3; and R and R3 may be the same or different and each means a hydrogen atom or a hydrocarbon group, or a salt thereof, or (2) a reaction product of a compound having a partial structure of the formula wherein W and W' have the same meanings as defined above, or a salt thereof, with a phosphorus oxyhalide, trihalide or pentahalide.

  一种生产式如下的头孢菌素化合物的新方法 其中 R'是氢原子或酰基；R 是氢原子或酯残基；虚线表示头孢环 2 位或 3 位的双键；R4 是亲核化合物残基或其盐。 其中 R'、R 和虚线具有上文定义的含义，或其盐，通过在有机溶剂存在下，使化合物 [II] 或其盐、亲核化合物或其盐和 (1) 部分结构如式的三价或五价环状磷化合物反应而成 其中 W 是氧原子、硫原子或 NR2；W1 是氧原子、硫原子或 NR3；R 和 R3 可以相同或不同，且各指一个氢原子或一个烃基，或其盐，或 (2) 部分结构如式的化合物的反应产物 其中 W 和 W' 的含义与上述定义相同，或其盐与氧卤化磷、三卤化磷或五卤化磷的反应产物。