4-氯硝基苯-D4 | 68239-23-6

• 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: 4-氯硝基苯-D4
• 中文别名: 对硝基氯苯-D4
• 英文名称: 1-chloro-4-nitrobenzene-d4
• 英文别名: p-chloronitrobenzene-d4；1-chloro-2,3,5,6-tetradeuterio-4-nitro-benzene；1-chloro-4-nitro(2H4)benzene；4-Chlornitrobenzol-d4；Benzene-1,2,4,5-d4, 3-chloro-6-nitro-；1-chloro-2,3,5,6-tetradeuterio-4-nitrobenzene
• CAS: 68239-23-6
• 化学式: C₆H₄ClNO₂
• 分子量: 161.524
• InChiKey: CZGCEKJOLUNIFY-RHQRLBAQSA-N

物化性质

• 熔点：
  82 - 84°C
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-氯硝基苯-D4 在 sodiumsulfide nonahydrate 、 sulfur 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以2.045 g的产率得到p-Nitrobenzene-d4-thiol
  参考文献：
  名称：

  Guo, Hongchao; Xu, Qihai; Kwon, Ohyun, Journal of the American Chemical Society, 2009, vol. 131, p. 6318 - 6319

  摘要：

  DOI：
• 作为产物：
  描述：

  氯苯-D5 在 氘代硫酸 、 硝酸-d 作用下， 以 重水 为溶剂， 反应 5.0h， 以37%的产率得到4-氯硝基苯-D4
  参考文献：
  名称：

  Generation, Isolation, and Characterization of N-(Arylthio)-7-tert-butyl- and N-(Arylthio)-2,7-di-tert-butyl-1-pyrenylaminyl Radicals

  摘要：

  N-(Arylthio)-7-tert-butyl-1-pyrenylaminyl (2) and N-[(4-nitrophenyl)thio]-2,7-di-tert-butyl-1-pyrenylaminyl radicals (3) are prepared by PbO2 oxidation of N-(arylthio)-7-tert-butyl-1-aminopyrenes and N-[(4-nitrophenyl)thio] -2,7-di-tert-butyl-1-aminopyrene, respectively, and studied by ESR and ENDOR spectroscopy. The kinetic ESR study shows that, while aminyls 2 gradually decompose in solution at room temperature, aminyl 3 is quite persistent, even in refluxing benzene, and shows no tendency to dimerize, even at low temperatures. These interesting properties of 3 permit us to isolate 3 as radical crystals in 28-31% yield. The hyperfine splitting (hfs) constants of 2 and 3, determined by ESR and ENDOR spectroscopic methods, show an extensive delocalization of the unpaired electron onto the pyrene ring. Comparison of the hfs constants of 2 and 3 shows that a more extensive delocalization of the spin into the pyrene ring takes place in 3. This is accounted for in terms of the difference in the conformations of 2 and 3.

  DOI：

  10.1021/jo00091a015

文献信息

• [EN] ANTIFUNGAL AGENTS<br/>[FR] AGENTS ANTIFONGIQUES
  申请人：F2G LTD

  公开号：WO2016079536A1

  公开（公告）日：2016-05-26

  The invention provides a pyrrole compound, which compound is (a)2-(1,5-dimethyl-3- phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)phenyl)-2- oxoacetamideor a deuterated derivative thereof, or(b)2-(1,5-dimethyl-3-phenyl-1H-pyrrol- 2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)-3-hydroxyphenyl)-2-oxoacetamide or a deuterated derivative thereof, or (c) a prodrug of compound (a) or a prodrug of compound (b), or a pharmaceutically acceptable salt or agriculturally acceptable salt of (a), (b) or (c). Also provided are combinations and compositions comprising the compound and known antifungal agents. The invention also relates to the therapeutic use of a compound of the invention in prevention or treatment of fungal diseases. It also relates to the use of:2-(1,5-dimethyl-3-phenyl-1H- pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)phenyl)-2-oxoacetamide or an agriculturally acceptable salt thereof, or 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4- (5-fluoropyrimidin-2-yl)piperazin-1-yl)-3-hydroxyphenyl)-2-oxoacetamide or an agriculturally acceptable salt thereof, as an agricultural fungicide.

  该发明提供了一种吡咯烷化合物，该化合物为(a)2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟吡啶-2-基)哌嗪-1-基)苯基)-2-氧代乙酰胺或其氘代衍生物，或(b)2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟吡啶-2-基)哌嗪-1-基)-3-羟基苯基)-2-氧代乙酰胺或其氘代衍生物，或(c) 化合物(a)的前药或化合物(b)的前药，或(a)、(b)或(c)的药用可接受盐或农业可接受盐。还提供了包含该化合物和已知抗真菌药物的组合物和配方。该发明还涉及利用该发明的化合物预防或治疗真菌病的治疗用途。还涉及使用2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟吡啶-2-基)哌嗪-1-基)苯基)-2-氧代乙酰胺或其农业可接受盐，或2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟吡啶-2-基)哌嗪-1-基)-3-羟基苯基)-2-氧代乙酰胺或其农业可接受盐，作为农业杀菌剂。
• 一种稳定同位素标记啶酰菌胺内标试剂的制备方法
  申请人：谱同生物医药科技（常州）有限公司

  公开号：CN113929620B

  公开（公告）日：2022-12-13

  本发明属于食品安全检测用标准物质研发领域，具体涉及一种食品安全检测用稳定同位素标记啶酰菌胺内标试剂的制备方法。本发明以稳定同位素标记4‑氯硝基苯为原料，经还原、重氮化、偶联、缩合生成稳定同位素标记啶酰菌胺。合成所需原料、中间体简单易得，反应条件温和，目标产物稳定同位素标记啶酰菌胺，所得产品化学纯度可达99％以上，同位素丰度可达99％以上，能满足食品安全检测用液相色谱串联质谱法所需内标试剂的技术要求。目前尚未发现有该结构稳定同位素标记啶酰菌胺的制备文献报道，因此，研制稳定同位素标记啶酰菌胺对我国的食品安全监管检测工作有重要意义。
• ANTIFUNGAL AGENTS
  申请人：F2G LIMITED

  公开号：US20170340607A1

  公开（公告）日：2017-11-30

  The invention provides a pyrrole compound, which compound is (a) 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)phenyl)-2-oxoacetamideor a deuterated derivative thereof, or (b) 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)-3-hydroxyphenyl)-2-oxoacetamide or a deuterated derivative thereof, or (c) a prodrug of compound (a) or a prodrug of compound (b), or a pharmaceutically acceptable salt or agriculturally acceptable salt of (a), (b) or (c). Also provided are combinations and compositions comprising the compound and known antifungal agents. The invention also relates to the therapeutic use of a compound of the invention in prevention or treatment of fungal diseases. It also relates to the use of: 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)phenyl)-2-oxoacetamide or an agriculturally acceptable salt thereof, or 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)-3-hydroxyphenyl)-2-oxoacetamide or an agriculturally acceptable salt thereof, as an agricultural fungicide.

  本发明提供一种吡咯化合物，该化合物为(a) 2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟嘧啶-2-基)哌嗪-1-基)苯基)-2-氧代乙酰胺或其氘代衍生物，或(b) 2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟嘧啶-2-基)哌嗪-1-基)-3-羟基苯基)-2-氧代乙酰胺或其氘代衍生物，或(c) 化合物(a)或化合物(b)的前药，或(a)、(b)或(c)的药学可接受盐或农业可接受盐。还提供了包含该化合物和已知抗真菌药物的组合物和组成物。本发明还涉及在预防或治疗真菌病中使用本发明中化合物的治疗用途。本发明还涉及将2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟嘧啶-2-基)哌嗪-1-基)苯基)-2-氧代乙酰胺或其农业可接受盐，或2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟嘧啶-2-基)哌嗪-1-基)-3-羟基苯基)-2-氧代乙酰胺或其农业可接受盐用作农业杀菌剂。
• Multideuteration of Nitroaromatics by Silver-Catalyzed Hydrogen-Isotope Exchange
  作者：Jianbo Tang、Junhua Kong、Hui Xu、Zhi-Jiang Jiang、Yifan She、Jianfei Bai、Bencan Tang、Jia Chen、Zhanghua Gao、Kun Gao

  DOI：10.1021/acs.joc.2c02618

  日期：2023.2.3

  Silver-catalyzed deuteration of nitroaromatics has been achieved using D2O as the deuterium source. Distinct from the well-established directing group-guided hydrogen-isotope exchange, this protocol showed an interesting deuteration pattern, where considerable deuterium accumulation was observed around the aromatic rings. Controlling experiments suggested that the deuteration was initiated by a silver-promoted

  使用D 2 O作为氘源已经实现了银催化的硝基芳烃的氘化。与成熟的指导组引导的氢同位素交换不同，该协议显示出一种有趣的氘化模式，在芳环周围观察到大量的氘积累。对照实验表明，氘化是由银促进的 C-H 活化引发的。因此，提出了一种涉及芳基银物种的暂定两阶段氘化机制来解释间位和对位的氘化。
• Antifungal agents
  申请人：F2G LIMITED

  公开号：US10201524B2

  公开（公告）日：2019-02-12

  The invention provides a pyrrole compound, which compound is (a) 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)phenyl)-2-oxoacetamide or a deuterated derivative thereof, or (b) 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)-3-hydroxyphenyl)-2-oxoacetamide or a deuterated derivative thereof, or (c) a prodrug of compound (a) or a prodrug of compound (b), or a pharmaceutically acceptable salt or agriculturally acceptable salt of (a), (b) or (c). Also provided are combinations and compositions comprising the compound and known antifungal agents. The invention also relates to the therapeutic use of a compound of the invention in prevention or treatment of fungal diseases. It also relates to the use of: 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)phenyl)-2-oxoacetamide or an agriculturally acceptable salt thereof, or 2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-(4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)-3-hydroxyphenyl)-2-oxoacetamide or an agriculturally acceptable salt thereof, as an agricultural fungicide.

  本发明提供了一种吡咯化合物，该化合物是(a)2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟嘧啶-2-基)哌嗪-1-基)苯基)-2-氧代乙酰胺或其氘代衍生物，或(b)2-(1、5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟嘧啶-2-基)哌嗪-1-基)-3-羟基苯基)-2-氧代乙酰胺或其氘代衍生物，或(c)化合物(a)的原药或化合物(b)的原药，或(a)、(b)或(c)的药学上可接受的盐或农业上可接受的盐。本发明还提供了由本发明化合物和已知抗真菌剂组成的组合物。本发明还涉及本发明化合物在预防或治疗真菌疾病中的治疗用途。本发明还涉及以下物质的用途：2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟嘧啶-2-基)哌嗪-1-基)苯基)-2-氧代乙酰胺或其农业上可接受的盐，或 2-(1、2-(1,5-二甲基-3-苯基-1H-吡咯-2-基)-N-(4-(4-(5-氟嘧啶-2-基)哌嗪-1-基)-3-羟基苯基)-2-氧代乙酰胺或其农业上可接受的盐，作为农业杀真菌剂。