| 166109-39-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 166109-39-3
• 化学式: C₁₁H₁₁ClN₂O₄
• 分子量: 270.672
• InChiKey: KJKCJWPWBWQVJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.61
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  76.99
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  丙烯腈 、 在 silver carbonate 作用下， 以 乙腈 为溶剂， 生成 methyl 5-cyano-1-<2-(methoxycarbonyl)-phenyl>-4,5-dihydro-3-pyrazolecarboxylate
  参考文献：
  名称：

  Methyl 5-cyano-1-[2-(methoxycarbonyl)phenyl]-4,5-dihydro-3-pyrazolecarboxylate

  摘要：

  The title compound, C14H13N3O4, has two molecules in the asymmetric unit which have quite different geometries, in spite of the absence of strong intramolecular contacts. This is a result of the flexibility of the 4,5-dihydropyrazole ring. Similar compounds which show the same ring variability can be found in the literature.

  DOI：

  10.1107/s0108270194003136
• 作为产物：
  描述：

  2-氯乙酰乙酸甲酯 、 邻氨基苯甲酸甲酯 在 盐酸 、 sodium nitrite 作用下， 生成
  参考文献：
  名称：

  Garanti, Luisa; Molteni, Giorgio; Zecchi, Gaetano, Heterocycles, 1995, vol. 40, # 2, p. 777 - 786

  摘要：

  DOI：

文献信息

• A Short and Convenient Synthesis of Novel Thienopyrazolodiazepine and Thienopyrazoloxazepine Skeletons via Nitrilimine Cycloaddition
  作者：Giorgio Molteni、Paola Del Buttero

  DOI：10.3987/com-10-11905

  日期：——

  generation of the corresponding nitrilimine (4) which constitute the key intermediate in the three step synthesis of both thieno[2,3-f]pyrazolo[1,5-a][1,4]diazepine and thieno[2,3-Apyrazolo[1,5-a][1,4]- oxazepine skeletons. The concurrent formation of unusual pyridazine derivatives arising from the electrophilic attack of a nitrilium cation to the carbon-carbon double bond is also discussed in some

  碳酸银处理 3-噻吩基取代的肼酰氯 (3) 促进了相应的腈亚胺 (4) 的原位生成，该腈亚胺 (4) 是噻吩并[2,3-f]吡唑并[1, 5-a][1,4] 二氮杂和噻吩并[2,3-Apyrazolo[1,5-a][1,4]- oxazep​​ine 骨架。还详细讨论了由腈阳离子对碳-碳双键的亲电攻击引起的不寻常哒嗪衍生物的同时形成。
• Novel Aspects of the Silver Carbonate Promoted Reaction of Hydrazonyl Chlorides with Homoallylic And Homopropargylic Alcohols
  作者：Gaetano Zecchi、Gianluigi Broggini、Luisa Garanti、Giorgio Molteni

  DOI：10.3987/com-97-7927

  日期：——
• Structure of two 1,3,5-substituted 2-pyrazolines, C20H18N2O5 and C20H20N2O5
  作者：T. Pilati、G. Casalone

  DOI：10.1107/s0108270193007097

  日期：1994.1.15

  The structures of methyl 5-benzoyl-1-(2-methoxycarbon-ylphenyl)-2-pyrazoline-3-carboxylate (1) and methyl (+/-)-5-(alpha-hydroxybenzyl)-1-(2-methoxycarbonylphen-yl)-2-pyrazoline-3-carboxylate (2a) are compared. In (1), there is an extensive conjugation involving the N-N=C chain of the pyrazoline ring and the phenyl and carboxy groups bonded at NI and C3, respectively. In (2a), the presence of a strong hydrogen bond between the hydroxyl group and the methoxycarbonylphenyl group causes the rotation of the latter with respect to the pyrazoline ring by 47-degrees, with a partial loss of conjugation and with the elongation of the N1-phenyl bond.