1-methylbutyloxysodium | 75495-33-9

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: 1-methylbutyloxysodium
• 英文别名: 2-pentanolate sodium；Sodium;pentan-2-olate
• CAS: 75495-33-9
• 化学式: C₅H₁₁O*Na
• 分子量: 110.132
• InChiKey: AUNUBKKCXFYGNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.46
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  23.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-methylbutyloxysodium 、 (4-chloro-1-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-5-yl)phenylmethanone 以 二氯甲烷 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  1H-Pyrazolo[3,4-b]pyridine Inhibitors of Cyclin-Dependent Kinases

  摘要：

  1H-Pyrazolo[3,4-b]pyridine 3 (SQ-67563) has been shown to be a potent, selective inhibitor of CDK1/CDK2 in vitro. In cells 3 acts as a cytotoxic agent with the ability to block cell cycle progression and/or induce apoptosis. The solid state structure of 3 bound to CDK2 shows 3 resides coincident with the ATP purine binding site and forms important H-bonding interactions with Leu83 on the protein backbone. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00034-9
• 作为试剂：
  描述：

  丁二酸二异丙酯 、 4-溴苯腈 在 1-methylbutyloxysodium 作用下， 以 2-甲基-2-丁醇 为溶剂， 生成 3,6-bis(4-bromophenyl)-2,5-dihydropyrrolo[3, 4-c]pyrrole-1,4-dione
  参考文献：
  名称：

  Synthesis and electroluminescence properties of fluorene-co-diketopyrrolopyrrole-co-phenothiazine polymers

  摘要：

  A series of fluorene-co-diketopyrrolopyrrole(DPP)-co-phenothiazine polymers, named as Flu-DPP-Phen, were synthesized by a palladium-catalyzed Suzuki coupling reaction with different feed ratios among 9,9-dihexylfluorene-2,7-bis(trimethylene boronate), 2,5-dioctyl-3,6-bis(4-bromophenyl)pyrrolo[3,4c]pyrrole-1.4-dione, and 3.7-dibromo-10-octylphenothiazine. Their chemical structures and compositions were confirmed by H-1 NMR and elemental analysis. These terpolymers were found to be thermally stable and readily soluble in common organic solvents. Absorption and photoluminescence (PL) properties of Flu-DPP-Phen exhibit regular change with increasing of DPP contents in the terpolymers. Electroluminescence (EL) properties of all the terpolymers were characterized with the device configurations of ITO/PEDOT/terpolymer/Ba/Al and ITO/PEDOT/PVK/terpolymer/Ba/Al. Owing to exciton confinement on the narrow band gap DPP unit, the emission of fluorene segments is quenched completely with very low content of DPP (0.2 mol%). The EL spectra of all the terpolymers show exclusive long-wavelength emission originating from DPP units, which implied that the energy transfer in the terpolymer is very efficient. EL colors of the terpolymers vary from orange to red, the maximum emission is gradually red-shifted from 582 nm to 600 nm. The best EL performance was achieved by Flu-DPP-Phen(50:30:20) with maximum external quantum efficiency (EQE) of 0.25% and maximum brightness of 259 cd/m(2) in the device configuration of ITO/PEDOT/PVK/terpolymer/Ba/Al. The preliminary EL results proved that DPP units could effectively improve the electron affinity, and phenothiazine units could significantly enhance the hole injection ability, which resulted in the remarkable improvement of EQE. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.polymer.2009.12.044

文献信息

• Microsynthesis and electron ionization mass spectral studies of<i>O(S</i>)-alkyl<i>N,N</i>-dimethyl alkylphosphono(thiolo)thionoamidates for Chemical Weapons Convention verification
  作者：Hamdollah Saeidian、Mehran Babri、Morteza Abdoli、Mansour Sarabadani、Davood Ashrafi、Mohammad Taghi Naseri

  DOI：10.1002/rcm.6407

  日期：2012.12.15

  availability of mass spectra and interpretation skills are essential for unambiguous identification of the Chemical Weapons Convention (CWC)-related chemicals. The O(S)-alkyl N,N-dimethyl alkylphosphono(thiolo)thionoamidates are included in the list of scheduled CWC-related compounds, but there are very few spectra from these compounds in the literature. This paper examines these spectra and their mass spectral

  理由质谱和解释技术的可用性对于明确识别《化学武器公约》（CWC）相关化学品至关重要。O（S）-烷基N，N-二甲基烷基膦（硫代）硫代氨基甲酸酯包括在计划的CWC相关化合物的列表中，但文献中来自这些化合物的光谱很少。本文研究了这些光谱及其质谱碎裂途径。方法通过微合成方案制备标题化学品，并使用电子离子化质谱仪和气相色谱作为MS进样口系统对其进行分析。使用氘代类似物的碎片离子分析，串联质谱和密度泛函理论（DFT）计算来确认碎片的结构。结果质谱研究揭示了电离过程中一些有趣的裂解途径，例如烯烃和胺的消除以及McLafferty型重排。化学品最重要的裂解途径是硫代-硫代重排。DFT计算用于支持MS结果并揭示碎片离子的相对偏好形成。还报告了所有研究化合物的保留指数（RIs）。结论对合成化合物的质谱进行了研究，目的是丰富禁止化学武器组织（OPCW）中央分析数据库（OCAD），该数据库可用于在现场检查和检测过程中检测和鉴定与CWC有关的化学物质。
• 1H-Pyrazolo[3,4-b]pyridine Inhibitors of Cyclin-Dependent Kinases
  作者：Raj N. Misra、David B. Rawlins、Hai-yun Xiao、Weifang Shan、Isia Bursuker、Kristin A. Kellar、Janet G. Mulheron、John S. Sack、John S. Tokarski、S.David Kimball、Kevin R. Webster

  DOI：10.1016/s0960-894x(03)00034-9

  日期：2003.3

  1H-Pyrazolo[3,4-b]pyridine 3 (SQ-67563) has been shown to be a potent, selective inhibitor of CDK1/CDK2 in vitro. In cells 3 acts as a cytotoxic agent with the ability to block cell cycle progression and/or induce apoptosis. The solid state structure of 3 bound to CDK2 shows 3 resides coincident with the ATP purine binding site and forms important H-bonding interactions with Leu83 on the protein backbone. (C) 2003 Elsevier Science Ltd. All rights reserved.