2-(4-三氟甲基苯基)丙二醛 | 493036-50-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 2-(4-三氟甲基苯基)丙二醛
• 中文别名: 3,4-二甲氧基苯乙胺
• 英文名称: 2-(4-(trifluoromethyl)phenyl)malonaldehyde
• 英文别名: 2-[4-(Trifluoromethyl)phenyl]propanedial
• CAS: 493036-50-3
• 化学式: C₁₀H₇F₃O₂
• mdl: MFCD03424497
• 分子量: 216.16
• InChiKey: NAXAMPHRYFVNEU-UHFFFAOYSA-N

物化性质

• 熔点：
  132-134°C

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 安全说明：
  S26,S36/37/39

反应信息

• 作为反应物：
  描述：

  2-(4-三氟甲基苯基)丙二醛 在 potassium tert-butylate 、 肼 作用下， 以 二甲基亚砜 为溶剂， 反应 1.75h， 生成 2-[2-(Dimethylamino)ethyl]-6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
  参考文献：
  名称：

  新型4-吡唑基-1,8-萘二甲酰亚胺衍生物的合成，抗癌活性和DNA结合特性

  摘要：

  已经设计并容易地合成了一系列新颖的4-吡唑基-1，8-萘二甲酰亚胺衍生物。对于体外抗癌活性，发现大多数化合物对人乳腺癌细胞（MCF-7）的毒性比人宫颈癌细胞（Hela）和人肺癌细胞（A549）高。化合物4i，4h，4b和4a与阿莫那肽相比对MCF-7细胞表现出改善的细胞毒活性，尤其是化合物4i和4h，其对MCF-7细胞系的IC 50值分别为0.51μM和0.79μM 。4i的DNA结合特性通过紫外可见光谱，荧光和圆二色性（CD）光谱学和热变性进行了研究。结果表明，作为DNA嵌入剂的化合物4i显示出与CT-DNA的中等结合亲和力。

  DOI：

  10.1016/j.bmcl.2013.12.014
• 作为产物：
  描述：

  4-三氟甲基苯乙酸 在 sodium perchlorate monohydrate 、 sodium hydroxide 、 三氯氧磷 作用下， 以 水 为溶剂， 反应 0.25h， 生成 2-(4-三氟甲基苯基)丙二醛
  参考文献：
  名称：

  新型4-吡唑基-1,8-萘二甲酰亚胺衍生物的合成，抗癌活性和DNA结合特性

  摘要：

  已经设计并容易地合成了一系列新颖的4-吡唑基-1，8-萘二甲酰亚胺衍生物。对于体外抗癌活性，发现大多数化合物对人乳腺癌细胞（MCF-7）的毒性比人宫颈癌细胞（Hela）和人肺癌细胞（A549）高。化合物4i，4h，4b和4a与阿莫那肽相比对MCF-7细胞表现出改善的细胞毒活性，尤其是化合物4i和4h，其对MCF-7细胞系的IC 50值分别为0.51μM和0.79μM 。4i的DNA结合特性通过紫外可见光谱，荧光和圆二色性（CD）光谱学和热变性进行了研究。结果表明，作为DNA嵌入剂的化合物4i显示出与CT-DNA的中等结合亲和力。

  DOI：

  10.1016/j.bmcl.2013.12.014

文献信息

• Bi-functional complexes and methods for making and using such complexes
  申请人：Gouliaev Alex Haahr

  公开号：US11225655B2

  公开（公告）日：2022-01-18

  The present invention is directed to a method for the synthesis of a bi-functional complex comprising a molecule part and an identifier oligonucleotide part identifying the molecule part. A part of the synthesis method according to the present invention is preferably conducted in one or more organic solvents when a nascent bi-functional complex comprising an optionally protected tag or oligonucleotide identifier is linked to a solid support, and another part of the synthesis method is preferably conducted under conditions suitable for enzymatic addition of an oligonucleotide tag to a nascent bi-functional complex in solution.

  本发明涉及一种合成双功能复合物的方法，该复合物包括分子部分和识别分子部分的识别寡核苷酸部分。根据本发明的合成方法的一部分优选在一种或多种有机溶剂中进行，此时包含可选保护标签或寡核苷酸标识符的新生双功能复合物与固体支持物相连接，合成方法的另一部分优选在适合于将寡核苷酸标签酶加到溶液中的新生双功能复合物的条件下进行。
• Design, synthesis, and biologic evaluation of some novel N-arylpyrazole derivatives as cytotoxic agents
  作者：Shengjie Xu、Shenghui Li、Yonghe Tang、Jinchao Zhang、Shuxiang Wang、Chuanqi Zhou、Xiaoliu Li

  DOI：10.1007/s00044-013-0552-1

  日期：2013.11

  A novel series of N-arylpyrazole derivatives (5a-5d, 7a-7c) has been designed and synthesized via aromatic substitution reaction of N-nonsubstituted pyrazoles with 4-fluoronitrobenzene in the presence of base. The structures of these compounds were established on the basis of elemental (C, H, and N) and spectral analysis (H-1 NMR, C-13 NMR, HRMS, and FT-IR). All the compounds were tested for their cytotoxic activity in vitro against four human tumor cell lines: carcinoma (Bel-7402), nasopharyngeal carcinoma (KB), immature granulocyte leukemia (HL-60), and gastrocarcinoma (BGC-823) by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay. The results showed that most of the obtained compounds exhibited promising cytotoxicity against tested carcinoma cell lines with low IC50 values. The bis-pyrazole derivative 7c, bearing alkoxy group on the 5-position of phenyl ring, was the most effective one. It is inhibition of cell growth of Bel-7402 cells was 1.5-fold higher than that found for cisplatin. And, also mono-pyrazole derivatives 5a and 5b, decorated with trifluoromethyl group on the phenyl ring, displayed better cytotoxicity than that of cisplatin against Bel-7402 cell line.
• N6-Cycloalkyl-2-substituted adenosine derivatives as selective, high affinity adenosine A1 receptor agonists
  作者：Elfatih Elzein、Rao Kalla、Xiaofen Li、Thao Perry、Tim Marquart、Mark Micklatcher、Yuan Li、Yuzhi Wu、Dewan Zeng、Jeff Zablocki

  DOI：10.1016/j.bmcl.2006.09.065

  日期：2007.1

  A series of new selective, high affinity A(1)-AdoR agonists is reported. Compound 23 that incorporated a carboxylic acid functionality in the 4-position of the pyrazole ring displayed K-iL value of 1 nM for the A(1)-AdoR and > 5000-fold selectivity over the A(3) and A(2A)-AdoRs. In addition, compound 19 that incorporated a carboxamide functionality in the 4-position of the pyrazole ring displayed subnanomolar affinity for the A(1)-AdoR (K-iL = 0.6 nM) and > 600-fold selectivity over the A(3) and A(2A)-AdoRs. (c) 2006 Elsevier Ltd. All rights reserved.
• ER-Targeting Cyanine Dye as an NIR Photoinducer to Efficiently Trigger Photoimmunogenic Cancer Cell Death
  作者：He Ma、Yang Lu、Zhibin Huang、Saran Long、Jianfang Cao、Zhen Zhang、Xiao Zhou、Chao Shi、Wen Sun、Jianjun Du、Jiangli Fan、Xiaojun Peng

  DOI：10.1021/jacs.1c11886

  日期：2022.3.2
• BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES
  申请人：Nuevolution A/S

  公开号：EP2558577B1

  公开（公告）日：2018-12-12