5-异噻唑甲胺,3-甲氧基--α-,-α--二甲基-(9CI) | 948-94-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 中文名称: 5-异噻唑甲胺,3-甲氧基--α-,-α--二甲基-(9CI)
• 英文名称: N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)acetamide
• 英文别名: N-(2,2-Difluorobenzo[1,3]dioxol-5-yl)acetamide；N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• CAS: 948-94-7
• 化学式: C₉H₇F₂NO₃
• mdl: MFCD09835564
• 分子量: 215.156
• InChiKey: LGSMRDRDHHFMJP-UHFFFAOYSA-N

物化性质

• 熔点：
  136-1380C
• 沸点：
  313.1±42.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 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：
  47.6
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2932999099

反应信息

• 作为反应物：
  描述：

  5-异噻唑甲胺,3-甲氧基--α-,-α--二甲基-(9CI) 在 nitronium tetrafluoborate 、 palladium on activated charcoal 、 氢气 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 环丁砜 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、379.22 kPa 条件下， 反应 86.0h， 生成 N-(2,2-difluoro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]imidazol-6-yl)-3-methoxybenzamide
  参考文献：
  名称：

  碳11标记的CK1抑制剂的合成作为阿尔茨海默氏病成像的新潜在PET示踪剂

  摘要：

  参考标准品甲基3-（（（2,2-二氟-5 H- [1,3] dioxolo [4'，5'：4,5]苯并[1,2 - d ]咪唑-6-基）氨基甲酰基）苯甲酸酯（5a）和N-（2,2-difluoro-5 H- [1,3] dioxolo [4'，5'：4,5]苯并[1,2- d ]咪唑-6-基）-3 -甲氧基苯甲酰胺（5c）及其相应的脱甲基前体3-（（2,2-二氟-5 H- [1,3] dioxolo [4'，5'：4,5]苯并[1,2- d ]咪唑-6-基）氨基甲酰基）苯甲酸（6a）和N-（2,2-二氟-5 H- [1,3] dioxolo [4'，5'：4,5]苯并[1,2- d ]咪唑-6-基）-3-羟基苯甲酰胺（6b）由5-氨基-2,2-二氟-1,3-苯并二恶唑和3-取代的苯甲酸分5步和6步合成，总化学收率分别为33％和11％，30％和7％。碳11标记的酪蛋白激酶1（CK1）抑制剂，[

  DOI：

  10.1016/j.bmcl.2018.05.053
• 作为产物：
  描述：

  2,2-二氟-5-硝基-1,3-苯并二噁戊环 在 铁粉 、 溶剂黄146 作用下， 以 甲苯 为溶剂， 反应 3.0h， 生成 5-异噻唑甲胺,3-甲氧基--α-,-α--二甲基-(9CI)
  参考文献：
  名称：

  [EN] CYCLOPROPYL-(HETERO)ARYL-SUBSTITUTED ETHYLSULPHONYLPYRIDINE DERIVATIVES
  [FR] DÉRIVÉS D'ÉTHYLSULFONYLPYRIDINE À SUBSTITUTION CYCLOPROPYLE- (HÉTÉRO)ARYLE

  摘要：

  The present invention relates to cyclopropyl-(hetero)aryl substituted ethylsulphonyl-pyridine derivatives of formula (I),wherein the variables are as defined in the description and in the claims, which can be used as antiparasitic agents for the treatment, prevention and/or control of parasitic infections and/or infestations in animals.

  公开号：

  WO2023036934A1

文献信息

• [EN] BIFLUORODIOXALANE-AMINO-BENZIMIDAZOLE KINASE INHIBITORS FOR THE TREATMENT OF CANCER, AUTOIMMUNEINFLAMMATION AND CNS DISORDERS<br/>[FR] INHIBITEURS DE KINASE DIFLUORODIOXALANE-AMINOBENZIMIDAZOLE POUR LE TRAITEMENT D'UN CANCER, D'UNE INFLAMMATION AUTO-IMMUNE ET DE TROUBLES DU SNC
  申请人：4SC DISCOVERY GMBH

  公开号：WO2014001464A1

  公开（公告）日：2014-01-03

  The invention relates to a compound of the general formula (I) or a physiologically functional derivative, solvate or salt thereof, (I) wherein A is a bond, alkyl or alkoxy optionally substituted with one or more R" as defined herein, *-N(R"')CO-, *-CON(R"')-, *-N(R'")CON(R"')-, -S-, -SO-, *-N(R'")-, *-N(R'")CO-, *-CON(R'")-, -CO-, *-COO-, *-OOC-, *-S02N(R"')-, -S02, or *-N(R"')-SO2-, wherein R"' is as defined herein and * specifies the point of attachment to X; X is aryl, cycloalkyl, aralkyl, heterocyclyl or heteroaryl, which may be substituted with one or more Rx further described herein; L is a bond or *-N(RN)CO-, *-CON(RN)-, *-N(RN)-, *-C=N(RN)-, *-N(RN)-alkyI-, *-alkyl-N(RN)-, *-N(RN)CON(RN)-, *-CO-, *-S02-, alkyl, *-alkyl-0-alkyl-, *-NCO-CH=CH-, *-CH=CH-CONH-, * -S02N(RN)-, *-N(RN)S02-, or heterocyclyl, wherein * specifies the point of attachment to X; Y is H, alkyl, aryl, aralkyl, cycloalkyl, heterocyclyl or heteroaryl, which may be substituted with one or more RY further described herein; and R and RN are further described herein; as well as their use as a medicament, a pharmaceutical composition comprising them, a method of treatment or prevention of a medical condition entailing the administration thereof, and the use thereof in the manufacture of a medicament for the treatment or prevention of a medical condition, particularly autoimmune inflammatory disorders, CNS disorders, sleeping disorders, or proliferative diseases including cancer. The invention further relates to a specific process for the preparation of said compounds.

  该发明涉及一般式(I)的化合物或其生理功能衍生物、溶剂或盐，其中(I)中A是键，烷基或烷氧基，可选择地用一个或多个如下所定义的R"取代，*-N(R"')CO-，*-CON(R"')-，*-N(R'")CON(R"')-，-S-，-SO-，*-N(R'")-，*-N(R'")CO-，*-CON(R'")-，-CO-，*-COO-，*-OOC-，*-S02N(R"')-，-S02，或*-N(R"')-SO2-，其中R"'如此定义，*指定连接到X的点；X是芳香族，环烷基，芳基烷基，杂环烷基或杂芳基，可用一个或多个Rx进一步描述；L是键或*-N(RN)CO-，*-CON(RN)-，*-N(RN)-，*-C=N(RN)-，*-N(RN)-烷基-，*-烷基-N(RN)-，*-N(RN)CON(RN)-，*-CO-，*-S02-，烷基，*-烷基-0-烷基-，*-NCO-CH=CH-，*-CH=CH-CONH-，*-S02N(RN)-，*-N(RN)S02-，或杂环烷基，其中*指定连接到X的点；Y是H，烷基，芳基，芳基烷基，环烷基，杂环烷基或杂芳基，可用一个或多个RY进一步描述；R和RN在此进一步描述；以及它们作为药物的用途，包括它们的药物组合物，治疗或预防涉及其管理的医疗状况的方法，以及在制造用于治疗或预防医疗状况的药物中的用途，特别是自身免疫性炎症性疾病、中枢神经系统疾病、睡眠障碍或包括癌症在内的增殖性疾病。该发明还涉及一种特定的制备上述化合物的过程。
• Palladium-catalyzed monoselective C–H borylation of acetanilides under acidic conditions
  作者：Bin Xiao、Yi-Ming Li、Zhao-Jing Liu、Han-Yi Yang、Yao Fu

  DOI：10.1039/c2cc31737k

  日期：——

  A practical Pd-catalyzed reaction was developed to achieve C–H activation/C–B cross-coupling of acetanilides under acidic conditions. The new reaction shows a good functional group tolerance and an exclusive mono-selectivity. This C–H borylation method may provide a generally applicable route for the conversion of C–H moieties into many other types of bonds.

  开发了一种实用的钯催化反应，以在酸性条件下实现乙酰苯胺的C–H活化/C–B交叉耦合。该新反应表现出良好的官能团耐受性和优异的单一选择性。这种C–H硼化方法可能为将C–H结构转化为多种其他类型的键提供了一种普遍适用的途径。
• BENZIMIDAZOLE COMPOUND HAVING AN OPTIONALLY HALOGENATED ALKYLENEDIOXY GROUP OR SALT THEREOF, AGRICULTURAL AND HORTICULTURAL INSECTICIDE COMPRISING THE COMPOUND OR THE SALT, AND METHOD FOR USING THE INSECTICIDE
  申请人：NIHON NOHYAKU CO., LTD.

  公开号：US20210329920A1

  公开（公告）日：2021-10-28

  Provided are a benzimidazole compound represented by the general formula (1) wherein R 1 represents a hydrogen atom or a cyano group, R 2 represents a (C 1 -C 6 ) alkyl group, a (C 1 -C 6 ) alkoxy (C 1 -C 6 ) alkyl group, or a halo (C 1 -C 6 ) alkyl group, R represents a (C 1 -C 3 ) alkylene group or a halo (C 1 -C 3 ) alkylene group, and m represents 0, 1, or 2}, or a salt thereof, an agricultural and horticultural insecticide comprising the compound or the salt as an active ingredient; an animal ectoparasite or endoparasite control agent comprising the compound or the salt as an active ingredient; and a method for using the insecticide or the agent.

  提供了一种由通式（1）表示的苯并咪唑化合物其中R1表示氢原子或氰基，R2表示（C1-C6）烷基，（C1-C6）烷氧基（C1-C6）烷基或卤代（C1-C6）烷基，R表示（C1-C3）亚烷基或卤代（C1-C3）亚烷基，m表示0、1或2}或其盐，以其作为活性成分的农业和园艺杀虫剂；以该化合物或盐作为活性成分的动物寄生虫控制剂；以及使用该杀虫剂或控制剂的方法。
• BIFLUORODIOXALANE-AMINO-BENZIMIDAZOLE KINASE INHIBITORS FOR THE TREATMENT OF CANCER, AUTOIMMUNEINFLAMMATION AND CNS DISORDERS
  申请人：4SC DISCOVERY GMBH

  公开号：US20150158878A1

  公开（公告）日：2015-06-11

  The invention relates to a compound of the general formula (I) or a physiologically functional derivative, solvate or salt thereof, wherein A, X, L, Y, R, and R N are as defined herein. The invention further relates to the use of the compounds of formula (I) as a medicament, a pharmaceutical composition comprising them, a method of treatment or prevention of a medical condition entailing the administration thereof, and the use thereof in the manufacture of a medicament for the treatment or prevention of a medical condition, particularly autoimmune inflammatory disorders, CNS disorders, sleeping disorders, or proliferative diseases including cancer. The invention further relates to a specific process for the preparation of said compounds.

  本发明涉及一种通式(I)的化合物或其生理功能衍生物、溶剂或盐，其中A、X、L、Y、R和RN如本文所定义。本发明还涉及将通式(I)的化合物用作药物，包括它们的制药组合物，以及治疗或预防需要其给药的医疗状况的方法，以及将其用于制造治疗或预防医疗状况的药物，尤其是自身免疫炎症性疾病、中枢神经系统疾病、睡眠障碍或增殖性疾病，包括癌症。本发明还涉及一种特定的制备上述化合物的方法。
• BENZIMIDAZOLE COMPOUND HAVING ALKYLENEDIOXY GROUP WHICH MAY BE HALOGENATED OR SALT THEREOF, AGRICULTURAL AND HORTICULTURAL PESTICIDE CONTAINING SAID COMPOUND, AND METHOD OF USING SAME
  申请人：Nihon Nohyaku Co., Ltd.

  公开号：EP3835301A1

  公开（公告）日：2021-06-16

  Provided are a benzimidazole compound represented by the general formula (1): wherein R1 represents a hydrogen atom or a cyano group, R2 represents a (C1-C6) alkyl group, a (C1-C6) alkoxy (C1-C6) alkyl group, or a halo (C1-C6) alkyl group, R represents a (C1-C3) alkylene group or a halo (C1-C3) alkylene group, and m represents 0, 1, or 2}, or a salt thereof, an agricultural and horticultural insecticide comprising the compound or the salt as an active ingredient; an animal ectoparasite or endoparasite control agent comprising the compound or the salt as an active ingredient; and a method for using the insecticide or the agent.

  本发明提供了一种由通式（1）表示的苯并咪唑化合物： 其中 R1 代表氢原子或氰基，R2 代表(C1-C6)烷基、(C1-C6)烷氧基(C1-C6)烷基或卤代(C1-C6)烷基，R 代表(C1-C3)亚烷基或卤代(C1-C3)亚烷基，以及 m 代表 0、1 或 2}，或其盐，一种包含该化合物或其盐作为活性成分的农业和园艺杀虫剂；一种动物体外寄生虫或体内寄生虫控制剂，包含作为活性成分的化合物或盐，以及一种使用杀虫剂或控制剂的方法。