5-丙基-异恶唑-3-羧酸 | 89776-75-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-丙基-异恶唑-3-羧酸
• 中文别名: 5-丙基异噁唑-3-羧酸
• 英文名称: 5-n-propylisoxazole-3-carboxylic acid
• 英文别名: 5-propylisoxazole-3-carboxylic acid；5-propyl-3-isoxazole carboxylic acid；5-propyl-1,2-oxazole-3-carboxylic acid
• CAS: 89776-75-0
• 化学式: C₇H₉NO₃
• mdl: MFCD05668697
• 分子量: 155.153
• InChiKey: ZXWHSBZHRVKCGZ-UHFFFAOYSA-N

物化性质

• 沸点：
  321.5±30.0 °C(Predicted)
• 密度：
  1.218±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  63.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090
• 储存条件：
  存储条件：2-8°C，密封于干燥处。

反应信息

• 作为反应物：
  描述：

  5-丙基-异恶唑-3-羧酸 在 氯化亚砜 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 苯 为溶剂， 反应 6.0h， 生成 N-cyclohexyl-N-cyclopentyl-5-propyl-1,2-oxazole-3-carboxamide
  参考文献：
  名称：

  Discovery, design and synthesis of a selective S1P3 receptor allosteric agonist

  摘要：

  Potent and selective S1P(3) receptor (S1P(3)-R) agonists may represent important proof-of-principle tools used to clarify the receptor biological function and assess the therapeutic potential of the S1P(3)-R in cardiovascular, inflammatory and pulmonary diseases. N, N-Dicyclohexyl-5-propylisoxazole-3-carboxamide was identified by a high-throughput screening of MLSMR library as a promising S1P(3)-R agonist. Rational chemical modifications of the hit allowed the identification of N, N-dicyclohexyl-5-cyclopropylisoxazole-3-carboxamide, a S1P(3)-R agonist endowed with submicromolar activity and exquisite selectivity over the remaining S1P(1,2,4,5)-R family members. A combination of ligand competition, site-directed mutagenesis and molecular modeling studies showed that the N, N-dicyclohexyl-5-cyclopropylisoxazole-3-carboxamide is an allosteric agonist and binds to the S1P(3)-R in a manner that does not disrupt the S1P(3)-R-S1P binding. The lead molecule herein disclosed constitutes a valuable pharmacological tool to explore the molecular basis of the receptor function, and provides the bases for further rational design of more potent and drug-like S1P(3)-R allosteric agonists. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.09.075
• 作为产物：
  描述：

  乙基5-丙基-1,2-恶唑-3-羧酸酯 在 水 、 potassium hydroxide 作用下， 以 乙醇 为溶剂， 生成 5-丙基-异恶唑-3-羧酸
  参考文献：
  名称：

  Amide compound, an arthropod pest control agent and a method for controlling arthropod pest

  摘要：

  公开号：

  EP2952096B1

文献信息

• Isoxazole containing compounds exhibiting anti-serotonin activity
  申请人：Zambon Group S.p.A.

  公开号：US04988691A1

  公开（公告）日：1991-01-29

  Compounds of formula ##STR1## (wherein R, R.sub.1, R.sub.2 and Y have the meanings indicated in the description), a process for the preparation thereof and pharmaceutical compositions containing them as active ingredient are described. Compounds of formula I exhibit anto-serotonin activity.

  式##STR1##的化合物（其中R、R1、R2和Y具有说明书中所指示的含义），其制备方法以及含有它们作为活性成分的药物组合物被描述。式I化合物表现出抗血清素活性。
• AMIDE COMPOUND AND USE OF SAME FOR NOXIOUS ARTHROPOD CONTROL
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20170295789A1

  公开（公告）日：2017-10-19

  There is provided a noxious arthropod controlling agent containing an amide compound of formula (I): wherein R 1 represents a C1-C8 chain hydrocarbon group optionally having one or more groups selected from Group A, R 2 represents a hydrogen atom or the like, R 3 represents a hydrogen atom or the like, R 5 and R 6 are the same or different, and independently represent a hydrogen atom or the like, Y represents an oxygen atom or the like, m represents 0, 1, 2, 3, 4, 5, 6 or 7, and Q represents a C1-C8 chain hydrocarbon group optionally having one or more atoms or groups selected from Group D.

  提供了一种含有化合物的有害节肢动物控制剂（I）的公式：其中R1代表一个C1-C8链烃基，可选地具有来自A组的一个或多个基团，R2代表氢原子或类似物，R3代表氢原子或类似物，R5和R6相同或不同，独立地代表氢原子或类似物，Y代表氧原子或类似物，m代表0、1、2、3、4、5、6或7，Q代表一个C1-C8链烃基，可选地具有来自D组的一个或多个原子或基团。
• AGENT FOR CONTROLLING NOXIOUS ARTHROPODS
  申请人：Sumitomo Chemical Company, Limited

  公开号：US20180168159A1

  公开（公告）日：2018-06-21

  An agent for controlling noxious arthropods has an exceptional noxious arthropod controlling effect, said agent containing an amide compound represented by Formula (I) and an inactive carrier. In formula (I), R 2 represents a C1-C3 chain hydrocarbon group, etc., R 5 and R 6 represent a hydrogen atom, etc., R 9 represents a C1-C4 alkyl group, etc., R 10 represents a C1-C4 alkyl group or hydrogen atom, etc., R 11 and R 12 each independently represent a C1-C4 alkyl group, etc., and Y represents a single bond, an oxygen atom, or S(O) u ; when Y is a single bond, m represents 0, and Q represents a C1-C8 chain hydrocarbon group, etc.; and when Y is an oxygen atom or S(O) u , m represents any integer of 0 to 7, Q represents a C1-C8 chain hydrocarbon group, etc., a and b represent 0, 1, 2, or 3 (the sum of a and b representing any integer of 1 to 6), and u represents 0, 1, or 2.

  一种用于控制有害节肢动物的剂具有出色的有害节肢动物控制效果，所述剂包含由式（I）表示的酰胺化合物和一种无活性载体。在式（I）中，R2代表一个C1-C3链烃基，等等，R5和R6代表一个氢原子，等等，R9代表一个C1-C4烷基，等等，R10代表一个C1-C4烷基或氢原子，等等，R11和R12各自独立地代表一个C1-C4烷基，等等，Y代表一个单键，一个氧原子或S(O)u；当Y是一个单键时，m表示0，Q表示一个C1-C8链烃基，等等；当Y是一个氧原子或S(O)u时，m表示0到7的任意整数，Q表示一个C1-C8链烃基，等等，a和b表示0、1、2或3（a和b的总和表示1到6的任意整数），u表示0、1或2。
• Bicyclic [3.1.0.] heteroaryl amides as type 1 glycine transport inhibitors
  申请人：McHardy F. Stanton

  公开号：US20060229455A1

  公开（公告）日：2006-10-12

  The present invention relates to a series of substituted bicyclic[3.1.0]heteroaryl amides of the Formula I, wherein A, Q, X, Y, Z and R 1 -R 5 groups are defined as in the specification, that exhibit activity as glycine transport inhibitors, their pharmaceutically acceptable salts, pharmaceutical compositions containing them, and their use for the enhancement of cognition and the treatment of the positive and negative symptoms of schizophrenia and other psychoses in mammals, including humans.

  本发明涉及一系列Formula I中的取代双环[3.1.0]杂环烯基酰胺，其中A、Q、X、Y、Z和R1-R5基如规范中定义，表现为甘氨酸转运抑制剂的活性，其药学上可接受的盐、含有它们的药物组合物，以及它们用于增强认知和治疗哺乳动物，包括人类的精神分裂症和其他精神病阳性和阴性症状的用途。
• METHOD FOR CONTROLLING ARTHROPOD PEST
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20150344466A1

  公开（公告）日：2015-12-03

  An amide compound represented by formula (I): [wherein A represents a 3- to 7-membered saturated heterocyclic ring which contains, as ring-forming component(s), one or more atoms or groups selected from the group consisting of an oxygen atom and —S(O) t —, t represents 0, etc., R 1 and R 2 are the same or different and represent a hydrogen atom, etc., n represents 0, etc., the following formula (II): represents a 5-membered aromatic ring, in which Z represents a nitrogen atom or a carbon atom and X 1 , X 2 and X 3 are the same or different and represent a nitrogen atom, etc., R 3 and R 4 are the same or different and represent a hydrogen atom, etc., m represents 0 to 2, Q represents one group selected from group A or a C1 to C8 chain hydrocarbon group optionally having one group selected from group A, Y represents an oxygen atom, etc., u represents 0, etc., and v represents 0, etc.] has excellent arthropod pest controlling effects.

  化合物式(I)所代表的酰胺化合物：[其中A代表一个3到7个成员的饱和杂环环，该环包含作为环构成组分之一或多个原子或基团，所选自氧原子和—S（O）t—群，t代表0等；R1和R2相同或不同，代表氢原子等；n代表0等；下列式子(II)代表一个5个成员的芳香环，在该环中Z代表一个氮原子或一个碳原子，X1、X2和X3相同或不同，代表氮原子等，R3和R4相同或不同，代表氢原子等，m代表0到2，Q代表从群A中选择的一个群或一个C1到C8链烃基团，该基团可以选择从群A中选择的一个群，Y代表氧原子等，u代表0等，v代表0等]具有优良的节肢动物害虫控制效果。