sodium nitromalonaldehyde monohydrate

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: sodium nitromalonaldehyde monohydrate
• 英文别名: Sodium nitromalonaldehyde；sodium;2-nitropropanedial;hydrate
• 化学式: C₃H₂NO₄*H₂O*Na
• 分子量: 157.058
• InChiKey: DQQCQHYLSWEYSN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.63
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  81
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-甲氧基-1H-吡唑-3-胺 、 sodium nitromalonaldehyde monohydrate 以 水 为溶剂， 以39%的产率得到3-methoxy-5-nitro-1H-pyrazolo[3,4-b]pyridine
  参考文献：
  名称：

  Synthesis of 2,6-difluoro-N-(3-[11C]methoxy-1H-pyrazolo[3,4-b]pyridine-5-yl)-3-(propylsulfonamidio)benzamide as a new potential PET agent for imaging of B-RafV600E in cancers

  摘要：

  The authentic standard 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[3,4-b]pyridine-5-yl)-3-(propylsulfonamidio)benzamide was synthesized from 2,6-difluorobenzoic acid and 3-amino-5-hydroxypyrazole in 9 steps with 1% overall chemical yield. Direct desmethylation of the reference standard with TMSCl/NaI gave the precursor 2,6-difluoro-N-(3-hydroxy-1H-pyrazolo[3,4-blpyridine-5-yl)-3-(propylsulfonamidio)benzamide for radiolabeling in 70% yield. The target tracer 2,6-difluoro-N-(3-[C-11]methoxy-1H-pyrazolo[3,4-b]pyridine-5-yl)-3-(propylsulfonamidio)benzamide was prepared from the precursor with [C-11]CH3OTf through O-[C-11]methylation and isolated by HPLC combined with SPE in 40-50% decay corrected radiochemical yields with 370-740 GBq/mu mol specific activity at end of bombardment (EOB). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.027

文献信息

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

  公开号：US20140309225A1

  公开（公告）日：2014-10-16

  The object of the present invention is to provide a compound and a pharmaceutical composition having excellent Syk inhibitory activity. According to the present invention, a nicotinamide derivative represented by the following formula (I) or a salt thereof is provided, wherein R 1 is a substituent represented by the following formula (II-1), (III-1), or (IV-1) (wherein R 3 , R 4 , R 5 , n, and X 1 have the same definitions as those described in the specification), and R 2 is a pyridyl, indazolyl, phenyl, pyrazolopyridyl, benzisoxazolyl, pyrimidinyl, or quinolyl group, each of which optionally has at least one substituent.

  本发明的目的是提供一种具有优异的Syk抑制活性的化合物和药物组合物。根据本发明，提供了由以下式（I）表示的烟酰胺衍生物或其盐， 其中 R 1 是由以下式（II-1）、（III-1）或（IV-1）表示的取代基 （其中R 3 、R 4 、R 5 、n和X 1 的定义与说明书中描述的相同），而R 2 是吡啶基、吲唑基、苯基、吡唑吡啶基、苯并异噁唑基、嘧啶基或喹啉基，每种基可选择地具有至少一个取代基。
• Yttrium and lanthanide complexes of β-dialdehydes: synthesis, characterization and luminescence of coordination compounds with the conjugate base of nitromalonaldehyde
  作者：Marco Bortoluzzi、Elena Bianchin、Stefania Roppa、Valerio Bertolasi、Francesco Enrichi

  DOI：10.1039/c4dt00643g

  日期：——

  Coordination compounds having formulae [AsPh4][Ln(NMA)4] (1Ln), Ln(NMA)3(tppo)2 (2Ln), Ln(NMA)3(bipyO2) (3Ln), Ln(NMA)3(phen) (4Ln) and Ln(NMA)3(terpy) (5Ln) (Ln = Y and some lanthanides; NMA = conjugate base of nitromalonaldehyde; tppo = triphenylphosphine oxide; bipyO2 = 2,2′-bipyridine-N,N′-dioxide; phen = 1,10-phenanthroline; terpy = 2,2′:6′,2′′-terpyridine) were synthesized and characterized and X-ray diffraction data were collected for [AsPh4][Y(NMA)4] (1Y). The neutral europium derivatives showed appreciable luminescence in the solid state upon excitation with UV light and photoluminescence measurements were carried out. These compounds were used as dopants for the preparation of luminescent poly(methyl methacrylate). Luminescent polyvinylpyrrolidone samples were obtained by reacting the pure polymer with water solutions containing NMA and trivalent europium ions.

  具有式 [AsPh4][Ln(NMA)4] (1Ln)、Ln(NMA)3(tppo)2 (2Ln)、Ln(NMA)3(bipyO2) (3Ln)、Ln(NMA)3(phen) 的配位化合物) (4Ln) 和 Ln(NMA)3(terpy) (5Ln) （Ln = Y 和一些镧系元素；NMA = 硝基丙二醛的共轭碱；tppo = 三苯基氧化膦；bipyO2 = 2,2â²-联吡啶-N,Nâ合成并表征了[AsPh4][Y；phen = 1,10-菲咯啉；terpy = 2,2-:6-,2-三联吡啶） (NMA)4] (1Y)。中性铕衍生物在紫外光激发下在固态下显示出明显的发光，并进行了光致发光测量。这些化合物用作制备发光聚(甲基丙烯酸甲酯)的掺杂剂。通过将纯聚合物与含有 NMA 和三价铕离子的水溶液反应获得发光聚乙烯吡咯烷酮样品。
• Potent and selective pyrazolo[1,5-a]pyrimidine based inhibitors of B-RafV600E kinase with favorable physicochemical and pharmacokinetic properties
  作者：Li Ren、Ellen R. Laird、Alex J. Buckmelter、Victoria Dinkel、Susan L. Gloor、Jonas Grina、Brad Newhouse、Kevin Rasor、Gregg Hastings、Stefan N. Gradl、Joachim Rudolph

  DOI：10.1016/j.bmcl.2011.11.092

  日期：2012.1

  describe a novel series of ATP competitive B-Raf inhibitors based on the pyrazolo[1,5-a]pyrimidine scaffold. These inhibitors exhibit both excellent cellular potency and striking B-Raf selectivity. Optimization led to the identification of compound 17, a potent, selective and orally available agent with improved physicochemical and pharmacokinetic properties.

  在本文中，我们描述了基于吡唑并[1,5- a ]嘧啶骨架的一系列新颖的ATP竞争性B-Raf抑制剂。这些抑制剂表现出优异的细胞效力和惊人的B-Raf选择性。最优化导致鉴定出化合物17，这是一种具有改善的理化和药代动力学特性的有效，选择性和口服药物。
• Nitromalonaldehyde as a ligand. Synthesis and reactivity with isocyanides of monomeric tris(ligand)metal(II) complexes and the crystal structure of pentakis(4-methylphenyl isocyanide)cobalt(I) tris(nitromalonaldehydo)cobaltate(II)
  作者：Gabriele Albertin、Emilio Bordignon、Angelo Orio、Giancarlo Pelizzi、Pieralberto Tarasconi

  DOI：10.1021/ic50223a024

  日期：1981.9
• Gredinaru; Gerbeleu; Arion, Russian Journal of Inorganic Chemistry, 2000, vol. 45, # 4, p. 533 - 543
  作者：Gredinaru、Gerbeleu、Arion、Simonov、Popovich、Bourosh

  DOI：——

  日期：——