sodium (1E)-4,4-dimethyl-3-oxopent-1-en-1-olate | 42731-37-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: sodium (1E)-4,4-dimethyl-3-oxopent-1-en-1-olate
• 英文别名: sodium (E)-4,4-dimethyl-3-oxopent-1-en-1-olate；4,4-dimethyl-3-oxo-pentanal; sodium (E)-1-enolate；sodium;(E)-4,4-dimethyl-3-oxopent-1-en-1-olate
• CAS: 42731-37-3
• 化学式: C₇H₁₁O₂*Na
• 分子量: 150.153
• InChiKey: HXNQWBQXFPNHSH-FXRZFVDSSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.52
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  sodium (1E)-4,4-dimethyl-3-oxopent-1-en-1-olate 在 吡啶 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 生成 2-Amino-6-tert-butylpyridine-3-carboxylic acid
  参考文献：
  名称：

  Negishi cross-coupling enabled synthesis of novel NAD+-dependent DNA ligase inhibitors and SAR development

  摘要：

  Two novel compounds, pyridopyrimidines (1) and naphthyridines (2) were identified as potent inhibitors of bacterial NAD(+)-dependent DNA ligase (Lig) A in a fragment screening. SAR was guided by molecular modeling and X-ray crystallography. It was observed that the diaminonitrile pharmacophore made a key interaction with the ligase enzyme, specifically residues Glu114, Lys291, and Leu117. Synthetic challenges limited opportunities for diversification of the naphthyridine core, therefore most of the SAR was focused on a pyridopyrimidine scaffold. The initial diversification at R-1 improved both enzyme and cell potency. Further SAR developed at the R-2 position using the Negishi cross-coupling reaction provided several compounds, among these compounds 22g showed good enzyme potency and cellular potency. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.09.075
• 作为产物：
  描述：

  频哪酮 、 甲酸乙酯 在 sodium hydride 作用下， 以 甲苯 为溶剂， 生成 sodium (1E)-4,4-dimethyl-3-oxopent-1-en-1-olate
  参考文献：
  名称：

  [EN] MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR
  [FR] MODULATEURS DU RÉGULATEUR DE LA CONDUCTANCE TRANSMEMBRANAIRE DE LA FIBROSE KYSTIQUE

  摘要：

  这份披露提供了囊性纤维化跨膜传导调节蛋白（CFTR）的调节剂，包含至少一种这样的调节剂的药物组合物，使用这种调节剂和药物组合物治疗囊性纤维化的方法，以及制造这种调节剂的过程。

  公开号：

  WO2021030556A1

文献信息

• ?-Ketoaldehydes in the synthesis of 6-alkyl-3-cyano-2(1H)-pyridinethiones
  作者：N. G. Frolova、V. K. Zav'yalova、V. P. Litvinov

  DOI：10.1007/bf00698508

  日期：1995.4

  An efficient synthesis of 6-alkyl-3-cyano-2(1H)-pyridinethiones by the reactions of the sodium salts of beta-ketoaldehydes with cyanothioacetamide was developed. Pyridinethiones undergo selective S-alkylation with haloacetonitriles and haloacetophenones followed by cyclization to the corresponding thieno[2,3-b] pyridines.
• PEARSON D. E.; WEAVER J. D., ORG. PREP. AND PROCED. INT., 1978, 10, NO 1, 29-32
  作者：PEARSON D. E.、 WEAVER J. D.

  DOI：——

  日期：——