1H-吡唑,3,4,5-三溴-1-硝基- | 104599-40-8

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 1H-吡唑,3,4,5-三溴-1-硝基-
• 英文名称: 1-nitro-3,4,5-tribromo-1H-pyrazole
• 英文别名: 3,4,5-Tribromo-1-nitro-1H-pyrazole；3,4,5-tribromo-1-nitropyrazole
• CAS: 104599-40-8
• 化学式: C₃Br₃N₃O₂
• 分子量: 349.764
• InChiKey: XTPFYEWNZFBALH-UHFFFAOYSA-N

物化性质

• 沸点：
  447.7±55.0 °C(Predicted)
• 密度：
  3.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  11
• 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：
  63.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  1H-吡唑,3,4,5-三溴-1-硝基- 在 3,5-二甲基吡唑 作用下， 以 甲苯 为溶剂， 反应 0.33h， 生成 4,5-二溴-3-硝基-1H-吡唑
  参考文献：
  名称：

  Novel Synthesis and Structural Characterization of a High-Affinity Paramagnetic Kinase Probe for the Identification of Non-ATP Site Binders by Nuclear Magnetic Resonance

  摘要：

  To aid in the pursuit of selective kinase inhibitors, we have developed a unique ATP site binder tool for the detection of binders outside the ATP site by nuclear magnetic resonance (NMR). We report here the novel synthesis that led to this paramagnetic spin-labeled pyrazolopyrimidine probe (1), which exhibits nanomolar inhibitory activity against multiple kinases. We demonstrate the application of this probe by performing NMR binding experiments with Lck and Src kinases and utilize it to detect the binding of two compounds proximal to the ATP site. The complex structure of the probe with Lck is also presented, revealing how the probe fits in the ATP site and the specific interactions it has with the protein. We believe that this spin-labeled probe is a valuable tool that holds broad applicability in a screen for non-ATP site binders.

  DOI：

  10.1021/jm901525b
• 作为产物：
  描述：

  3,4,5-三溴吡唑 在 硝酸 、 乙酸酐 作用下， 以 溶剂黄146 为溶剂， 反应 3.33h， 生成 1H-吡唑,3,4,5-三溴-1-硝基-
  参考文献：
  名称：

  Novel Synthesis and Structural Characterization of a High-Affinity Paramagnetic Kinase Probe for the Identification of Non-ATP Site Binders by Nuclear Magnetic Resonance

  摘要：

  To aid in the pursuit of selective kinase inhibitors, we have developed a unique ATP site binder tool for the detection of binders outside the ATP site by nuclear magnetic resonance (NMR). We report here the novel synthesis that led to this paramagnetic spin-labeled pyrazolopyrimidine probe (1), which exhibits nanomolar inhibitory activity against multiple kinases. We demonstrate the application of this probe by performing NMR binding experiments with Lck and Src kinases and utilize it to detect the binding of two compounds proximal to the ATP site. The complex structure of the probe with Lck is also presented, revealing how the probe fits in the ATP site and the specific interactions it has with the protein. We believe that this spin-labeled probe is a valuable tool that holds broad applicability in a screen for non-ATP site binders.

  DOI：

  10.1021/jm901525b

文献信息

• Diaminopyrazole derivatives and their use for oxidation dyeing of keratinous fibres
  申请人：——

  公开号：US20040083558A1

  公开（公告）日：2004-05-06

  The invention concerns novel diaminopyrazole derivatives of formula (I), wherein: R 1 represents C 1 -C 6 alkyl or C 2 , preferably up to C 4 , alkenyl, linear or branched, bearing at least a substituent selected among OR, NHR, NRR′, SR, SO 2 R, COOH, CONH 2 , CONRR′, PO(OH) 2 , SH, SO 3 X, a non-cationic heterocycle, Cl, Br or I; X represents H, Na, K or NH 4 ; R and R′, identical or different, represent C 1 -C 6 alkyl or C 2 -C 6 , preferably up to C 4 , alkenyl, linear or branched, unsubstituted or substituted by one or several functional groups selected among OH, NH 2 , OR, NHR, NRR′, SR, SOR, SO 2 R, COOH, CONH 2 , CONRR′, PO(OH) 2 , SH, SO 3 X, a non-cationic heterocycle, Cl, Br or I, X, R and R′ having the definitions mentioned above; R 2 represents H, or C 1 -C 6 alkyl or C 2 -C 6 , preferably up to C 4 , alkenyl, linear or branched, unsubstituted or substituted by one or several functional groups selected among OH, NH 2 , OR, NHR, NRR′, SR, SOR, SO 2 R, COOH, CONH 2 , CONRR′, PO(OH) 2 , SH, SO 3 X, a non-cationic heterocycle, Cl, Br or I, X, R and R′ having the definitions mentioned above; and their physiologically acceptable salts, and their use for oxidation dyeing of keratinous fibres, in particular human hair.

  本发明涉及一种新的二氨基吡唑衍生物，其化学式为（I），其中：R1代表C1-C6烷基或C2，优选至C4，烯基，线性或支链，带有至少一种取代基，所选取代基中包括OR，NHR，NRR'，SR，SO2R，COOH，CONH2，CONRR'，PO（OH）2，SH，SO3X，非阳离子杂环，Cl，Br或I；X代表H，Na，K或NH4；R和R'，相同或不同，代表C1-C6烷基或C2-C6，优选至C4，烯基，线性或支链，未取代或取代为一个或多个官能团，所选官能团包括OH，NH2，OR，NHR，NRR'，SR，SOR，SO2R，COOH，CONH2，CONRR'，PO（OH）2，SH，SO3X，非阳离子杂环，Cl，Br或I，X，R和R'具有上述定义；R2代表H或C1-C6烷基或C2-C6，优选至C4，烯基，线性或支链，未取代或取代为一个或多个官能团，所选官能团包括OH，NH2，OR，NHR，NRR'，SR，SOR，SO2R，COOH，CONH2，CONRR'，PO（OH）2，SH，SO3X，非阳离子杂环，Cl，Br或I，X，R和R'具有上述定义；以及其生理上可接受的盐，并且用于角蛋白纤维的氧化染色，特别是人类头发。
• Diaminopyrazole compounds and the use thereof in the oxidation dyeing of keratinous fibres
  申请人：——

  公开号：US20040103487A1

  公开（公告）日：2004-06-03

  The invention relates to novel diaminopyrazole compounds having formula (I): wherein R 1 represents a linear or branched C 4 -C 5 alkyl or n-propyl group, or a linear or branched C 3 -C 5 mono or polyhydroxy alkyl group, and the addition salts thereof with a physiologically acceptable acid. The invention also relates to the compositions containing such a compound for the dyeing of keratinous fibers and the method for using said compositions.

  本发明涉及具有以下式（I）的新型二氨基吡唑化合物：其中R1代表线性或支链C4-C5烷基或正丙基基团，或线性或支链C3-C5单烃基或多羟基烷基团，以及它们与生理上可接受的酸的加成盐。本发明还涉及含有这种化合物的组合物，用于染色角蛋白纤维以及使用该组合物的方法。
• Compounds derived from diaminopyrazoles substituted by an aminoalkyl or aminoalkenyl radical and their use in oxidation dyeing of keratinous fibres
  申请人：Fessmann Thilo

  公开号：US20050015893A1

  公开（公告）日：2005-01-27

  The invention concerns compounds derived from diaminopyrazole of formula (I), wherein: R 1 is a linear or branched radical selected among C 2 , C 3 , C 4 aminoalkyl radicals or C 2 , C 3 , C 4 aminoalkenyl radicals, or one of the physiologically acceptable salts thereof. The invention also concerns compositions containing said compound for dyeing keratinous fibres and the method using said compositions.

  该发明涉及公式（I）的二氨基吡唑衍生物，其中：R1是从C2、C3、C4氨基烷基或C2、C3、C4氨基烯基中选择的线性或支链基团，或其生理上可接受的盐。该发明还涉及含有该化合物的组合物，用于染色角质蛋白纤维，并使用该组合物的方法。
• Pyrazoles. 19. Selective thermolysis reactions of bromo-1-nitro-1H-pyrazoles. Formation of 3-nitro-1H- vs. 4-nitro-1H-pyrazoles
  作者：J. P. H. Juffermans、Clarisse L. Habraken

  DOI：10.1021/jo00374a029

  日期：1986.11
• JUFFERMANS J. P. H.; HABRAKEN C. L., J. ORG. CHEM., 51,(1986) N 24, 4650-4660
  作者：JUFFERMANS J. P. H.、 HABRAKEN C. L.

  DOI：——

  日期：——