2-iodobenzoylisothiocyanate | 73945-67-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-iodobenzoylisothiocyanate
• 英文别名: 2-Iodo-1-benzenecarbonyl isothiocyanate；2-iodobenzoyl isothiocyanate
• CAS: 73945-67-2
• 化学式: C₈H₄INOS
• 分子量: 289.096
• InChiKey: OGGLVWZTEISGJW-UHFFFAOYSA-N

物化性质

• 沸点：
  337.6±25.0 °C(Predicted)
• 密度：
  1.79±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  61.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-iodobenzoylisothiocyanate 在 一水合肼 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 1,6-di(2-iodobenzoyl)dithiohydrazodicarbonamide
  参考文献：
  名称：

  Phase Transfer Catalyzed Synthesis of 1,6-Diaroyldithiohydrazodicarbonamide Derivatives

  摘要：

  Reaction of hydrazine hydrate with aroyl chloride and ammonium thiocyanate under the condition of solid-liquid phase transfer catalysis using polyethylene glycol-600 (PEG-600) as the catalyst yielded 1,6-diaroyldithiohydrazodicarbonamides 3a - 3h in good to excellent yield.

  DOI：

  10.1080/00397919808004429
• 作为产物：
  描述：

  2-碘苯甲酸 、 alkaline earth salt of/the/ methylsulfuric acid 在 PEG-600 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 2-iodobenzoylisothiocyanate
  参考文献：
  名称：

  Phase Transfer Catalyzed Synthesis of 1,6-Diaroyldithiohydrazodicarbonamide Derivatives

  摘要：

  Reaction of hydrazine hydrate with aroyl chloride and ammonium thiocyanate under the condition of solid-liquid phase transfer catalysis using polyethylene glycol-600 (PEG-600) as the catalyst yielded 1,6-diaroyldithiohydrazodicarbonamides 3a - 3h in good to excellent yield.

  DOI：

  10.1080/00397919808004429

文献信息

• Synthesis and antitumor activity of novel aroylthiourea derivatives of podophyllotoxin
  作者：Yu Zhao、Chengniu Wang、Zhonghua Wu、Jinghuai Fang、Li Zhu

  DOI：10.1007/s10637-010-9508-1

  日期：2012.2

  A novel series of 4β-[(4-substituted) aroylthiourea] derivatives of podophyllotoxin were synthesized and their abilities to inhibit the growth of cancer cells were investigated by MTT assay. Compound 4a possessed the highest cytotoxicity on HepG2, A549 and HCT-116 cancer cell lines with the IC50 values of 0.1 μM. Apoptosis in HCT-116 cells induced by compound 4a was observed by Hoechst33342-Propidium iodide (PI) and acridine orange (AO)-ethidium bromide (EB) double staining assays. DNA flow cytometric analysis revealed that 4a induced cell cycle arrest at G2/M phase and kDNA decatenation assay indicated that 4a inhibited topoisomerase IIα-mediated kDNA decatenation. Our results indicated that compound 4a possessed promising antitumor activity, which need to be studied further.

  研究人员合成了一系列新型的4β-[(4-取代)芳基硫脲]荚叶肿毒素衍生物，并通过MTT试验研究了它们抑制癌细胞生长的能力。化合物 4a 对 HepG2、A549 和 HCT-116 癌细胞株具有最高的细胞毒性，IC50 值为 0.1 μM。化合物 4a 诱导的 HCT-116 细胞凋亡可通过 Hoechst33342-碘化丙啶（PI）和吖啶橙（AO）-溴化乙锭（EB）双重染色法进行观察。DNA 流式细胞分析表明，4a 能诱导细胞周期停滞在 G2/M 期，而 kDNA decatenation 分析表明，4a 能抑制拓扑异构酶 IIα 介导的 kDNA decatenation。我们的研究结果表明，化合物 4a 具有良好的抗肿瘤活性，有待进一步研究。
• Synthesis, characterization, crystal structures and DFT studies of some new 1,2,4-triazole and triazolidin derivatives
  作者：Hamza M. Abosadiya、El Hassane Anouar、Salima M. Abusaadiya、Siti Aishah Hasbullah、Bohari M. Yamin

  DOI：10.1016/j.molstruc.2017.09.047

  日期：2018.1

  final products were characterized by FT-IR, 1H and 13C NMR spectroscopic techniques. X-ray crystallographic studies showed that 1a crystallized in triclinic crystal system with space group Pī, while both 1b and 1c crystallized in orthorhombic crystal system with space group Pna21. The asymmetric unit of 1a consists two crystallographically independent molecules, while only one molecule in asymmetric unit

  摘要 一种合成一些新的 1,2,4-三唑和三唑啉衍生物即 5-(4-甲氧基苯基)-2-苯基-2,4-二氢-3H-1,2,4-三唑- 3-硫酮 (1a)、(2-氯苯基)(3,3-二甲基-1-苯基-5-硫代-1,2,4-三唑烷-4-基)甲酮 (1b) 和 (2-碘苯基)( 3,3-二甲基-1-苯基-5-thioxo-1,2,4-triazolidin-4-yl)methanone (1c) 已由羰基异硫氰酸酯与苯肼反应以高产率合成。最终产物通过 FT-IR、1H 和 13C NMR 光谱技术进行表征。X射线晶体学研究表明，1a在空间群为Pī的三斜晶系​​中结晶，而1b和1c在空间群为Pna21的正交晶系中结晶。1a 的不对称单元由两个晶体学独立的分子组成，而 1b 和 1c 化合物的不对称单元中只有一个分子。所有分子都具有 CH ....S 分子内氢键，形成假六元环。通过使用五种不同的混合泛函
• Quinoline and quinazoline derivatives and drugs containing the same
  申请人：——

  公开号：US20040132727A1

  公开（公告）日：2004-07-08

  There are provided compounds which can be used in the treatment of diseases mediated by the autophosphorylation of a PDGF receptor, specifically, compounds which can inhibit neointima formation hypertrophy. The compounds are those represented by formula (I) or pharmacologically acceptable salts or solvates thereof: 1 wherein R 1 and R 2 represent hydrogen, alkyl or the like; R 3 , R 4 , R 5 and R 6 represent hydrogen, halogen, alkyl, alkoxy or the like; R 11 and R 12 represent hydrogen, alkyl, alkylcarbonyl or the like; and A represents any one of formulae (i) to (x), provided that compounds wherein R 3 , R 4 , R 5 and R 6 represent hydrogen and A represents group (v) wherein u is 0 (zero) and R 19 represents phenyl optionally substituted by halogen, alkyl, or alkoxy are excluded.

  提供了一些化合物，可用于治疗由PDGF受体自磷酸化介导的疾病，特别是可抑制新内膜形成肥大的化合物。这些化合物由式（I）或其药理学上可接受的盐或溶剂表示：1其中R1和R2表示氢，烷基或类似物；R3、R4、R5和R6表示氢，卤素，烷基，烷氧基或类似物；R11和R12表示氢，烷基，烷基羰基或类似物；而A表示公式（i）到（x）中的任意一个，但其中R3、R4、R5和R6表示氢，A表示组（v）其中u为0（零）且R19表示苯基，可选地被卤素，烷基或烷氧基取代的化合物被排除。
• QUINOLINE AND QUINAZOLINE DERIVATIVES AND DRUGS CONTAINING THE SAME
  申请人：KIRIN BEER KABUSHIKI KAISHA

  公开号：EP1243582A1

  公开（公告）日：2002-09-25

  There are provided compounds which can be used in the treatment of diseases mediated by the autophosphorylation of a PDGF receptor, specifically, compounds which can inhibit neointima formation hypertrophy. The compounds are those represented by formula (I) or pharmacologically acceptable salts or solvates thereof: wherein R1 and R2 represent hydrogen, alkyl or the like; R3, R4, R5, and R6 represent hydrogen, halogen, alkyl, alkoxy or the like; R11 and R12 represent hydrogen, alkyl, alkylcarbonyl or the like; and A represents any one of formulae (i) to (x), provided that compounds wherein R3, R4, R5 and R6 represent hydrogen and A represents group (v) wherein u is 0 (zero) and R19 represents phenyl optionally substituted by halogen, alkyl, or alkoxy are excluded.

  提供了可用于治疗由 PDGF 受体自身磷酸化介导的疾病的化合物，特别是可抑制新内膜形成肥厚的化合物。这些化合物是式 (I) 所代表的化合物或其药理学上可接受的盐或溶液： 其中 R1 和 R2 代表氢、烷基或类似物；R3、R4、R5 和 R6 代表氢、卤素、烷基、烷氧基或类似物；R11 和 R12 代表氢、烷基、烷基羰基或类似物；A 代表式(i)至(x)中的任意一种，但不包括 R3、R4、R5 和 R6 代表氢且 A 代表基团(v)（其中 u 为 0（零）且 R19 代表任选被卤素、烷基或烷氧基取代的苯基）的化合物。
• Sitsun', Van; Taibao, Vei; Tszichou, Chen', Russian Journal of Organic Chemistry, 1996, vol. 32, # 3, p. 452 - 453
  作者：Sitsun', Van、Taibao, Vei、Tszichou, Chen'、Borisova、Cherkashin、Tolstikov

  DOI：——

  日期：——