4-硼-3,5-二氟苯甲酸 | 1031857-98-3

• 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-硼-3,5-二氟苯甲酸
• 英文名称: 2,6-difluoro-4-carboxylphenylboronic acid
• 英文别名: 4-borono-3,5-difluorobenzoic acid
• CAS: 1031857-98-3
• 化学式: C₇H₅BF₂O₄
• 分子量: 201.922
• InChiKey: QJZJINMQKWVLJB-UHFFFAOYSA-N

物化性质

• 沸点：
  389.7±52.0 °C(Predicted)
• 密度：
  1.58±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.66
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  6

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332
• 储存条件：
  室温

SDS

4-硼-3,5-二氟苯甲酸MSDS英文版

反应信息

• 作为反应物：
  描述：

  4-硼-3,5-二氟苯甲酸 在 吡啶 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 4.0h， 生成 3,5-difluoro-4-(1H-naphtho[1,8-de][1,3,2]diazaborinin-2(3H)-yl)-N-(prop-2-yn-1-yl)benzamide
  参考文献：
  名称：

  Dual isotope labeling: Conjugation of 32P-oligonucleotides with 18F-aryltrifluoroborate via copper(I) catalyzed cycloaddition

  摘要：

  A one-pot-two-step labeling of an oligonucleotide with an F-18-ArBF3 (aryltrifluoroborate) radioprosthetic is reported herein. In order to characterize labeling in terms of radiochemistry, phosphorus-32 was also introduced to the 50-terminus of the oligonucleotide via enzymatic phosphorylation. A pendant azide group was subsequently conjugated to the 50-phosphate of the oligonucleotide. Copper(I) catalyzed [ 2+ 3] cycloaddition was undertaken to conjugate an alkyne-bearing(18)F-ArBF3 to the oligonucleotide. Following polyacrylamide gel electrophoresis, this doubly-labeled bioconjugate exhibited decay properties of both the phosphorus-32 and fluorine-18, that were confirmed by autoradiography at selected lengths of time, which in turn provided concrete evidence of successful conjugation. These results are corroborated by HPLC analysis of the labeled material. Taken together this work demonstrates viable use of F-18-ArBF3 prosthetics for labeling oligonucleotides for use in PET imaging. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.09.064
• 作为产物：
  描述：

  3,5-二氟苯甲酸 在 四甲基乙二胺 、 仲丁基锂 、 硼酸三甲酯 作用下， 以 四氢呋喃 、 环己烷 为溶剂， 反应 4.25h， 以75%的产率得到4-硼-3,5-二氟苯甲酸
  参考文献：
  名称：

  Synthesis and characterization of 2,6-difluoro-4-carboxyphenylboronic acid and a biotin derivative thereof as captors of anionic aqueous [18F]-fluoride for the preparation of [18F/19F]-labeled aryltrifluoroborates with high kinetic stability

  摘要：

  Arylboronic esters are readily converted to aryltrifluoroborates in the presence of aqueous fluoride. As such these represent attractive synthetic precursors that afford one-step labeling with [F-18]-fluoride for the generation of PET reagents. Herein we present the synthesis of a heretofore undisclosed arylboronic ester that is converted to its corresponding trifluoroborate. Essential for contemplating its use in PET imaging is the demonstration of kinetic resistance to solvolytic defluoridation. (C) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2008.03.021

文献信息

• 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF
  申请人：Merck Sharp & Dohme Corp.

  公开号：US20150218096A1

  公开（公告）日：2015-08-06

  The present invention relates to compounds according to Formula I (Formula I), and pharmaceutically acceptable salts or solvates thereof. Such compounds can be used in the treatment of RORgammaT-mediated diseases or conditions.

  本发明涉及公式I（公式I）的化合物及其药学上可接受的盐或溶剂。这样的化合物可用于治疗RORgammaT介导的疾病或症状。