3,3-二氟-1-甲基环丁基甲酸 | 227607-43-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3,3-二氟-1-甲基环丁基甲酸
• 中文别名: 3,3-二氟-1-甲基环丁烷羧酸
• 英文名称: 3,3-difluoro-1-methylcyclobutanecarboxylic acid
• 英文别名: 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid
• CAS: 227607-43-4
• 化学式: C₆H₈F₂O₂
• 分子量: 150.125
• InChiKey: IBUYIDRQPFGVIL-UHFFFAOYSA-N

物化性质

• 沸点：
  199.5±40.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2916209090

反应信息

• 作为反应物：
  描述：

  3,3-二氟-1-甲基环丁基甲酸 在 草酰氯 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (R)-N-[1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutanecarboxamide
  参考文献：
  名称：

  Cyclobutane carboxamide inhibitors of fungal melanin: biosynthesis and their evaluation as fungicides

  摘要：

  A new fungicide lead has been identified by enzyme screening of a focused combinatorial library. The lead compound 4, a potent inhibitor of scytalone dehydratase (SD), exhibits fungicidal activity upon foliar application but does not show systemic activity. The X-ray crystal structure of the enzyme-inhibitor complex and an appreciation for the relationship between physical properties and systemic activity enabled us to rapidly improve upon this initial lead. The geminal halogen-methyl group combination was found to be optimal for interaction with the bounding serine and asparagine side-chain residues. Replacement of CF3 with methyl was a key discovery, giving inhibitors with slightly diminished enzyme inhibition potency while significantly increasing systemic activity. Amides prepared from amines with 2,4-dichloro substitution on the phenyl ring gave the most potent enzyme inhibitors. Two compounds from this series showed systemic activity comparable to the commercial standard and were selected for outdoor testing in flooded plots which simulate rice paddies. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(00)00034-1
• 作为产物：
  描述：

  3,3-二氟环丁烷羧酸苄酯 在 水 、 双(三甲基硅烷基)氨基钾 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 甲苯 为溶剂， 反应 4.0h， 生成 3,3-二氟-1-甲基环丁基甲酸
  参考文献：
  名称：

  Substituted pyrazolo-piperazines as casein kinase 1 δ/ε inhibitors

  摘要：

  本发明提供了式(I)的化合物： 及其药用可接受的盐。式(I)的化合物通过抑制蛋白激酶活性，使其作为抗肿瘤剂具有用途。

  公开号：

  US09273058B2

文献信息

• [EN] COMPOUNDS AND METHODS FOR IDO AND TDO MODULATION, AND INDICATIONS THEREFOR<br/>[FR] COMPOSÉS ET PROCÉDÉS DE MODULATION D'IDO ET DE TDO, ET INDICATIONS POUR CEUX-CI
  申请人：PLEXXIKON INC

  公开号：WO2019183145A1

  公开（公告）日：2019-09-26

  Disclosed are compounds of Formula (I) and (Ia) or a pharmaceutically acceptable salt, a solvate, a tautomer, a stereoisomer or a deuterated analog thereof, wherein R4, R5, R6, and R7 are as described in any of the embodiments described in this disclosure; compositions thereof; and uses thereof.

  本公开了化合物的结构式（I）和（Ia），或其药用盐、溶剂合物、互变异构体、立体异构体或重氘化类似物，其中R4、R5、R6和R7如本公开所述的各实施例中所述；其组合物；以及其用途。
• [EN] ANTIMALARIAL HEXAHYDROPYRIMIDINE ANALOGUES<br/>[FR] ANALOGUES D'HEXAHYDROPYRIMIDINE ANTIPALUDIQUES
  申请人：UCB BIOPHARMA SRL

  公开号：WO2022008639A1

  公开（公告）日：2022-01-13

  The application relates to 2-imino-hexahydropyrimidin-4-one derivatives of formula (I) which are potent inhibitors of the growth and propagation of the Plasmodium falciparum parasite in human blood and thus useful for the treatment of malaria.

  该申请涉及式(I)的2-亚胺-六氢嘧啶-4-酮衍生物，它们是对人类血液中疟原虫Plasmodium falciparum的生长和传播具有强大抑制作用的药物，因此对治疗疟疾有用。
• Fungicidal amides
  申请人：The Board of Trustees of the University of Arkansas

  公开号：US06504058B1

  公开（公告）日：2003-01-07

  Compounds of Formula I are disclosed which are useful as fungicides wherein R1 is hydrogen; halogen; C1-C2 alkoxy; C1-C2 haloalkoxy; cyano; or C1-C2 alkyl optionally substituted with halogen, C1-C2 alkoxy or cyano; R2 is hydrogen; halogen; or C1-C4 alkyl optionally substituted with halogen, C1-C2 alkoxy or cyano; R3 is hydrogen; halogen; C1-C4 alkoxy; C1-C4 haloalkoxy; or C1-C4 alkyl optionally substituted with halogen, C1-C2 alkoxy or cyano; or R2 and R3 can be taken together as —CH2CH2—; R4 is C1-C2 alkyl; R5 is R6, CH(R8)OR6, CH(R8)CH(R7)R6 or C(R8)═C(R7)R6; and R6, R7 and R8 are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula I and a method for controlling plant diseases caused by fungal plant pathogens which involves applying an effective amount of a compound of Formula I.

  公开了化学式I的化合物，其可用作杀菌剂，其中R1为氢; 卤素; C1-C2烷氧基; C1-C2卤代烷氧基; 腈; 或C1-C2烷基，可选择地取代卤素，C1-C2烷氧基或腈; R2为氢; 卤素; 或C1-C4烷基，可选择地取代卤素，C1-C2烷氧基或腈; R3为氢; 卤素; C1-C4烷氧基; C1-C4卤代烷氧基; 或C1-C4烷基，可选择地取代卤素，C1-C2烷氧基或腈; 或R2和R3可一起取为—CH2CH2—; R4为C1-C2烷基; R5为R6，CH（R8）OR6，CH（R8）CH（R7）R6或C（R8）═C（R7）R6; 而R6，R7和R8如定义所述。还公开了含有化学式I的化合物的组合物以及一种控制由真菌植物病原体引起的植物病害的方法，其中涉及施用化学式I的化合物的有效量。
• NOVEL SUBSTITUTED PYRAZOLO-PIPERAZINES AS CASEIN KINASE 1 D/E INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20150133428A1

  公开（公告）日：2015-05-14

  The invention provides compounds of Formula (I): and pharmaceutically acceptable salts thereof. The compounds of Formula (I) inhibit protein kinase activity thereby making them useful as anticancer agents.

  本发明提供式(I)的化合物及其药学上可接受的盐。式(I)的化合物抑制蛋白激酶活性，因此具有作为抗癌剂的用途。
• [EN] SUBSTITUTED PYRAZOLE AMIDES<br/>[FR] AMIDES DE PYRAZOLE SUBSTITUÉS
  申请人：GRUENENTHAL GMBH

  公开号：WO2022263498A1

  公开（公告）日：2022-12-22

  The present invention relates to compounds according to general formula (I) which act as inhibitors of NaV1.8 and can be used in the treatment of pain.

  本发明涉及符合一般式(I)的化合物，其作为NaV1.8的抑制剂并可用于治疗疼痛。