2-[(2-硝基苯基)氨基]-3-氰基噻吩 | 186792-85-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-[(2-硝基苯基)氨基]-3-氰基噻吩
• 英文名称: 2-((2-nitrophenyl)amino)thiophene-3-carbonitrile
• 英文别名: 2-[(2-Nitrophenyl)amino]-3-cyanothiophene；2-(2-nitroanilino)thiophene-3-carbonitrile
• CAS: 186792-85-8
• 化学式: C₁₁H₇N₃O₂S
• 分子量: 245.261
• InChiKey: BGBMKHNXWAGHQD-UHFFFAOYSA-N

物化性质

• 熔点：
  >133°C (dec.)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-[(2-硝基苯基)氨基]-3-氰基噻吩 在 chromium(VI) oxide 、 硫酸 、 三氯氧磷 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 生成 4-Cyano-5-(2-nitro-phenylamino)-thiophene-2-carboxylic acid methyl ester
  参考文献：
  名称：

  The synthesis and biological activity of some known and putative metabolites of the atypical antipsychotic agent olanzapine (LY170053)

  摘要：

  4'-N-desmethyl olanzapine (2), olanzapine 4'-N-oxide (3) and 2-hydroxymethyl olanzapine (5), have been prepared and their pharmacology compared to that of the parent compound olanzapine (1). The 4'-N-quaternary glucuronide (8) has also been prepared. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00567-7
• 作为产物：
  描述：

  在 sodium tetrahydroborate 作用下， 以 水 为溶剂， 以39%的产率得到2-[(2-硝基苯基)氨基]-3-氰基噻吩
  参考文献：
  名称：

  从水中的4-噻唑烷酮无催化剂选择性合成2-氨基噻吩和2-氨基-4,5-二氢噻吩

  摘要：

  从水中的4-噻唑烷酮选择性合成2-氨基噻吩和2-氨基-4,5-二氢噻吩的图像。

  DOI：

  10.1039/c6ra11151c

文献信息

• Portrayal of the color polymorphism in the 5-acetyl-derivative of ROY
  作者：Bernardo A. Nogueira、Maria Carvalho、José A. Paixão、M. Ermelinda S. Eusébio、Susana M. M. Lopes、Teresa M. V. D. Pinho e Melo、Rui Fausto

  DOI：10.1039/d1ce01601f

  日期：——

  of two of the polymorphs were solved by single-crystal X-ray diffraction crystallography: polymorph 1 (burgundy) is monoclinic (P21/n; a = 5.3354(2) Å, b = 14.2344(4) Å, c = 17.1709(6) Å, β = 96.567(2)°, Z = 4, Z′ = 1), and polymorph 2 (orange) is monoclinic (P21/c; a = 25.451(3) Å, b = 14.4966(14) Å, c = 7.1113(7) Å, β = 95.795(6)°, Z = 8, Z′ = 2). It was not possible to determine the crystal structure

  主要 ROY 化合物 5-乙酰基-2-((2-硝基苯基)氨基)噻吩-3-甲腈 (AcROY) 的新型衍生物通过 1-氟之间的亲核芳族取代反应分两步合成-2-硝基苯和 2-氨基噻吩-3-甲腈，然后在噻吩环的 5 位进行傅克酰化。对化合物（分离分子）的构象空间进行了计算研究，得到了 4 个低能分子内氢键构象异构体。该化合物表现出颜色多态性，鉴定出 3 种不同的多态性。两种多晶型的晶体结构通过单晶 X 射线衍射晶体学求解：多晶型1（酒红色）为单斜晶系（P 2 1 / n; a = 5.3354(2) Å, b = 14.2344(4) Å, c = 17.1709(6) Å, β = 96.567(2)°, Z = 4, Z ' = 1)，多晶型物2（橙色）是单斜晶( P 2 1 / c ; a = 25.451(3) Å, b = 14.4966(14) Å, c = 7.1113(7) Å,
• [EN] COMPOUND FOR THE TREATMENT OF CNS DISORDERS<br/>[FR] COMPOSE POUR LE TRAITEMENT DE TROUBLES DU SYSTEME NERVEUX CENTRAL (SNC)
  申请人：IVAX CORP

  公开号：WO2003104239A1

  公开（公告）日：2003-12-18

  The present invention relates to the compound 2-ethyl-10-(4-methyl-1-piperazinyl)-4H-thieno[2,3-b][1,5]benzodiazepine and its use as is or in substantially pure form in the treatment of CNS disorders including schizophrenia and bipolar disorder. The compound is prepared by reacting a substituted thiophene compound with 2-fluoronitrobenzene to form, after ring closure and reaction with N-methylpiperazine, the title compound. The compound is then purified to substantially pure form and is useful as an antipsychotic. The compound may also be combined with other active ingredients including HMG CoA reductase inhibitors such as lovastatin or simvastatin and/or antidepressants such as fluxoetine or other SSRIs to form medically useful combination products useful in treating psychotic conditions and depression while also preventing any rise beyond the normal range of cholesterol levels in any subset of patients that might develop such a condition.

  本发明涉及化合物2-乙基-10-(4-甲基-1-哌嗪基)-4H-噻吩[2,3-b] [1,5]苯二氮平及其作为治疗中枢神经系统疾病，包括精神分裂症和双相情感障碍的药物使用，可以是原样使用或在基本纯净形式下。该化合物通过将取代噻吩化合物与2-氟硝基苯反应，经环合和与N-甲基哌嗪反应后形成所述化合物。然后将该化合物纯化至基本纯净形式，并可用作抗精神病药物。该化合物还可以与其他活性成分结合，包括HMG CoA还原酶抑制剂，如洛伐他汀或辛伐他汀，以及抗抑郁药物，如氟西汀或其他SSRI，形成医学上有用的组合产品，用于治疗精神疾病和抑郁症，同时防止任何可能出现这种情况的患者胆固醇水平超出正常范围的上升。
• [EN] METHODS FOR POLYMORPHIC SCREENING<br/>[FR] PROCÉDÉS DE CRIBLAGE DE POLYMORPHE
  申请人：UNIV MONTREAL

  公开号：WO2021146796A1

  公开（公告）日：2021-07-29

  A method for screening a target compound for polymorphic forms is provided. The method comprises providing a library of mixed-crystal seeds, each mixed-crystal seed consisting essentially of the target compound and at least one structural analog that is structurally analogous to the target compound; and for each mixed-crystal seed: introducing the mixed-crystal seed into a crystallization medium comprising the target compound, under conditions suitable for crystallization of the target compound; monitoring the formation of crystals of the target compound; and when formed, characterizing the crystals of the target compound.