2-氟-5-硝基苯甲酸叔丁酯 | 526218-22-4

• 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: 2-氟-5-硝基苯甲酸叔丁酯
• 英文名称: tert-butyl 2-fluoro-5-nitrobenzoate
• 英文别名: t-butyl 2-fluoro-5-nitrobenzoate
• CAS: 526218-22-4
• 化学式: C₁₁H₁₂FNO₄
• 分子量: 241.219
• InChiKey: KTDUZCFVCPSEOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  2-氟-5-硝基苯甲酸叔丁酯 在 tin(II) chloride dihdyrate 、 四丁基氟化铵 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 苯甲醚 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 Alloc
  参考文献：
  名称：

  Build/Couple/Pair Strategy for the Synthesis of Stereochemically Diverse Macrolactams via Head-to-Tail Cyclization

  摘要：

  A build/couple/pair (B/C/P) strategy was employed to generate a library of 7936 stereochernically diverse 12-membered macrolactams. All 8 stereoisomers of a common linear amine precursor were elaborated to form the corresponding 8 stereoisomers of two regioisomeric macrocyclic scaffolds via head-to-tail cyclization. Subsequently,these 16 scaffolds were further diversified via capping of two amine functionalities on SynPhase Lanterns. Reagents used for solid-phase diversification were selected using a sparse matrix design strategy with the aim of maximizing coverage of chemical space while adhering to a preset range of physicochemical properties.

  DOI：

  10.1021/co200161z
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 2-氟-5-硝基苯甲酸 在 4-二甲氨基吡啶 作用下， 以 四氢呋喃 、 叔丁醇 为溶剂， 反应 25.0h， 生成 2-氟-5-硝基苯甲酸叔丁酯
  参考文献：
  名称：

  NOVEL CONDENSED IMIDAZOLE DERIVATIVE

  摘要：

  揭示了一种化合物，其化学式如下（1），具有较高的DPP-IV抑制活性，并在安全性、毒性等方面得到改善。还披露了这种化合物的前药和其药用可接受的盐。（在该式中，R1代表氢原子、可选择取代的烷基或类似物；R2和R3独立代表氢原子、可选择取代的烷基或类似物；R4和R5独立代表氢原子、可选择取代的烷基或类似物；R6代表氢原子、可选择取代的芳基或类似物；-Y-NH2代表由以下式（A）表示的基团：（其中m为0、1或2；R7可能不存在，或一个或两个R7可以存在且独立代表可选择取代的烷基或类似物）或类似物。）

  公开号：

  EP1690863A1

文献信息

• NOVEL MORPHOLINE DERIVATIVE OR SALT THEREOF
  申请人：FUJIFILM Corporation

  公开号：US20160168139A1

  公开（公告）日：2016-06-16

  There is provided a morpholine derivative represented by General Formula [1A] or a salt thereof. (In the formula, a ring A represents a ring represented by General Formula [I]; * represents a bonding position; Z 2 represents CH or the like; Z 1 represents CR 6 or the like; R 6 represents a hydrogen atom or the like; X 1 represents CHR 7 or the like; R 7 represents a hydrogen atom or the like; X 2 represents CH 2 or the like; R 1 and R 2 are the same as or different from each other, and each of R 1 and R 2 represents a hydrogen atom or the like; R 3 , R 4 , and R 5 are the same as or different from each other, and each of R 3 , R 4 , and R 5 represents a hydrogen atom, NR a R b , or the like; and each of R a and R b represents a hydrogen atom, a C 1-8 alkyl group which may have a substituent, or the like.)

  提供一种由通用式[1A]表示的吗啉衍生物或其盐。 （在该式中，环A代表由通用式[I]表示的环；*代表连接位置；Z 2 代表CH或类似物；Z 1 代表CR 6 或类似物；R 6 代表氢原子或类似物；X 1 代表CHR 7 或类似物；R 7 代表氢原子或类似物；X 2 代表CH 2 或类似物；R 1 和R 2 相同或不同，且R 1 和R 2 中的每一个代表氢原子或类似物；R 3 ，R 4 和R 5 相同或不同，且R 3 ，R 4 和R 5 中的每一个代表氢原子，NR a R b 或类似物；R a 和R b 中的每一个代表氢原子，可能具有取代基的C 1-8 烷基基团，或类似物。）
• Amidino derivatives, and anticoagulants and thrombosis therapeutic agents containing them
  申请人：——

  公开号：US20030181766A1

  公开（公告）日：2003-09-25

  Amidino derivatives represented by the following general formula (I): 1 {where X is a group represented by R 1 SO 2 NR 2 — (wherein R 1 represents optionally substituted C 6-14 aryl, etc. and R 2 represents hydrogen atom, etc.), etc., Ar 1 represents 2,6-naphthylene, etc., R 3 represents hydrogen atom, etc. and Y represents carboxyphenyl, etc.} and their pharmacologically acceptable salts or solvates.

  通式（I）所代表的氨基甲酰衍生物：1{其中X是由R1SO2NR2代表的基团（其中R1代表可选择取代的C6-14芳基等，R2代表氢原子等），等等，Ar1代表2,6-萘基等，R3代表氢原子等，Y代表羧基苯基等}及其药理学上可接受的盐或溶剂。
• Novel condensed imidazole derivative
  申请人：Nakahira Hiroyuki

  公开号：US20070105890A1

  公开（公告）日：2007-05-10

  Disclosed is a compound represented by the formula (1) below which has a high DPP-IV inhibitory activity and is improved in safety, toxicity and the like. Also disclosed is a prodrug of such a compound and pharmaceutically acceptable salts of them. (In the formula, R 1 represents a hydrogen atom, an optionally substituted alkyl group or the like; R 2 and R 3 independently represent a hydrogen atom, an optionally substituted alkyl group or the like; R 4 and R 5 independently represent a hydrogen atom, an optionally substituted alkyl group or the like: R 6 represents a hydrogen atom, an optionally substituted aryl group or the like; and —Y—NH 2 , represents a group represented by the following formula (A): (wherein m is 0, 1 or 2; and R 7 may not exist or one or two R 7 may exist and independently represent an optionally substituted alkyl group or the like) or the like.]

  公开了一种化合物，其表示为以下式（1），具有较高的DPP-IV抑制活性并且在安全性、毒性等方面得到改善。还公开了这种化合物的前药和它们的药学上可接受的盐。（在该式中，R1表示氢原子，可选择性取代的烷基或类似物; R2和R3独立地表示氢原子，可选择性取代的烷基或类似物; R4和R5独立地表示氢原子，可选择性取代的烷基或类似物：R6表示氢原子，可选择性取代的芳基或类似物; 而—Y—NH2表示由以下式（A）表示的基团：（其中m为0、1或2；而R7可能不存在或一个或两个R7可能存在且独立地表示可选择性取代的烷基或类似物）或类似物。）
• Amidino derivatives and anticoagulants and thrombosis therapeutic agents containing them
  申请人：Satoh Takashi

  公开号：US06916837B2

  公开（公告）日：2005-07-12

  Amidino derivatives represented by the following general formula (I): where X is a group represented by R 1 SO 2 NR 2 — (wherein R 1 represents optionally substituted C 6-14 aryl, etc. and R 2 represents hydrogen atom, etc.), etc., Ar 1 represents 2,6-naphthylene, etc., R 3 represents hydrogen atom, etc. and Y represents carboxyphenyl, etc.} and their pharmacologically acceptable salts or solvates.

  以下是由下列通式（I）表示的肟衍生物：其中X是由R1SO2NR2代表的基团（其中R1代表可选取代的C6-14芳基等，R2代表氢原子等），等，Ar1代表2,6-萘亚基等，R3代表氢原子等，Y代表羧基苯基等}及其药学上可接受的盐或溶剂化合物。
• Diversity-Oriented Synthesis-Facilitated Medicinal Chemistry: Toward the Development of Novel Antimalarial Agents
  作者：Eamon Comer、Jennifer A. Beaudoin、Nobutaka Kato、Mark E. Fitzgerald、Richard W. Heidebrecht、Maurice duPont Lee、Daniela Masi、Marion Mercier、Carol Mulrooney、Giovanni Muncipinto、Ann Rowley、Keila Crespo-Llado、Adelfa E. Serrano、Amanda K. Lukens、Roger C. Wiegand、Dyann F. Wirth、Michelle A. Palmer、Michael A. Foley、Benito Munoz、Christina A. Scherer、Jeremy R. Duvall、Stuart L. Schreiber

  DOI：10.1021/jm500994n

  日期：2014.10.23

  Here, we describe medicinal chemistry that was accelerated by a diversity-oriented synthesis (DOS) pathway, and in vivo studies of our previously reported macrocyclic antimalarial agent that derived from the synthetic pathway. Structure-activity relationships that focused on both appendage and skeletal features yielded a nanomolar inhibitor of P. falciparum asexual blood-stage growth with improved solubility and microsomal stability and reduced hERG binding. The build/couple/pair (B/C/P) synthetic strategy, used in the preparation of the original screening library, facilitated medicinal chemistry optimization of the antimalarial lead.