2-氯乙烷磺酸钠 | 18024-00-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 中文名称: 2-氯乙烷磺酸钠
• 英文名称: 2-chloroethanesulphonic acid
• 英文别名: 1-Chloro ethane-2-sulfonic acid；2-Chlorethanesulfonic acid；chloroethane sulfonic acid；2-chloro-ethanesulphonic acid；2-chloro-ethanesulfonic acid；2-Chlor-aethansulfonsaeure；2-chloroethanesulfonic acid
• CAS: 18024-00-5
• 化学式: C₂H₅ClO₃S
• mdl: MFCD19231964
• 分子量: 144.579
• InChiKey: FXKMTSIKHBYZSZ-UHFFFAOYSA-N

物化性质

• 密度：
  1.580±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  62.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2904909090

反应信息

• 作为反应物：
  描述：

  2-氯乙烷磺酸钠 在 三氯氧磷 作用下， 以 二氯甲烷 为溶剂， 生成 2-氯乙烷磺酰氯
  参考文献：
  名称：

  CN117105883

  摘要：

  公开号：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 硝酸 作用下， 生成 2-氯乙烷磺酸钠
  参考文献：
  名称：

  James, Journal fur praktische Chemie (Leipzig 1954), 1879, vol. <2> 20, p. 353

  摘要：

  DOI：

文献信息

• 2-Hydroxyethanesulphonyl chloride: a sulphonyl chloride with a primary hydroxy-group
  作者：James F. King、John H. Hillhouse

  DOI：10.1039/c39810000295

  日期：——

  The preparation of 2-hydroxyethanesulphonyl chloride (1), the first example of compound containing both sulphonyl chloride and primary alcohol functions, is described; reaction of (1) with base gives products evidently derived from the sulphene (4) and the β-sultone (6).

  描述了同时包含磺酰氯和伯醇官能团的化合物的第一实例2-羟基乙烷磺酰氯的制备（1）；（1）与碱反应，得到明显衍生自亚砜（4）和β-磺内酯（6）的产物。
• N-Sulfo alkane amino alkane phosphoric acids and their alkali metal
  申请人：Benckiser-Knapsack GmbH

  公开号：US04216163A1

  公开（公告）日：1980-08-05

  Novel and highly advantageous N-sulfo alkane amino alkane phosphonic acids and their alkali metal salts are provided. Said phosphonic acids are produced by reacting an alkali metal salt of an amino phosphonic acid with a halo, preferably chloro, or hydroxy alkane sulfonic acid or their alkali metal salts in an alkaline medium, while heating. In place of the halo and especially chloro or hydroxy alkane sulfonic acid reactants, there can also be used compounds which are capable of producing hydroxy alkane sulfonates such as carbylsulfate or aldehydes or, respectively, ethylene oxide with alkali metal bisulfites or metasulfites. The reaction is preferably carried out in a molar proportion of about 1:1 to about 1:2. The novel compounds are excellent complexing or sequestering agents especially with respect to polyvalent metal ions. They are highly resistant against hydrolysis and high temperatures and are of a very high water solubility.

  提供了新颖且高效的N-磺酸烷基氨基磷酸和其碱金属盐。所述磷酸是通过将氨基磷酸的碱金属盐与卤素（优选氯）或羟基烷基磺酸或它们的碱金属盐在碱性介质中反应，并加热而制备的。在卤素，特别是氯或羟基烷基磺酸的反应物的位置，也可以使用能够产生羟基烷基磺酸盐的化合物，如羧酸酯或醛类，或分别与碱金属亚硫酸氢盐或亚硫酸盐反应的乙烯氧化物。反应最好在摩尔比约为1:1至约为1:2的比例下进行。这些新颖的化合物是优秀的络合或螯合剂，特别是对于多价金属离子。它们对水解和高温具有很高的抵抗力，并且具有非常高的水溶性。
• Human Estrogen Receptor Alpha Antagonists, Part 3: 3-D Pharmacophore and 3-D QSAR Guided Brefeldin A Hit-to-Lead Optimization toward New Breast Cancer Suppressants
  作者：Nezrina Kurtanović、Nevena Tomašević、Sanja Matić、Elenora Proia、Manuela Sabatino、Lorenzo Antonini、Milan Mladenović、Rino Ragno

  DOI：10.3390/molecules27092823

  日期：——

  The estrogen receptor α (ERα) is an important biological target mediating 17β-estradiol driven breast cancer (BC) development. Aiming to develop innovative drugs against BC, either wild-type or mutated ligand-ERα complexes were used as source data to build structure-based 3-D pharmacophore and 3-D QSAR models, afterward used as tools for the virtual screening of National Cancer Institute datasets and hit-to-lead optimization. The procedure identified Brefeldin A (BFA) as hit, then structurally optimized toward twelve new derivatives whose anticancer activity was confirmed both in vitro and in vivo. Compounds as SERMs showed picomolar to low nanomolar potencies against ERα and were then investigated as antiproliferative agents against BC cell lines, as stimulators of p53 expression, as well as BC cell cycle arrest agents. Most active leads were finally profiled upon administration to female Wistar rats with pre-induced BC, after which 3DPQ-12, 3DPQ-3, 3DPQ-9, 3DPQ-4, 3DPQ-2, and 3DPQ-1 represent potential candidates for BC therapy.

  雌激素受体α（ERα）是介导17β-雌二醇驱动的乳腺癌（BC）发展的重要生物靶点。为了开发创新的抗BC药物，野生型或突变型配体-ERα复合物被用作源数据，建立基于结构的三维药效团和三维定量构效关系模型，然后用作国家癌症研究所数据集的虚拟筛选和命中优化工具。该过程确定了Brefeldin A（BFA）作为命中物，然后进行结构优化，产生了十二个新衍生物，其抗癌活性在体外和体内得到确认。作为选择性雌激素受体调节剂的化合物对ERα表现出皮克摩尔到低纳摩尔的效力，并被研究作为抗BC细胞系的抗增殖剂、p53表达的刺激剂以及BC细胞周期阻滞剂。最活跃的前导化合物最终在预诱导BC的雌性Wistar大鼠中进行了特征分析，其中3DPQ-12、3DPQ-3、3DPQ-9、3DPQ-4、3DPQ-2和3DPQ-1代表潜在的BC治疗候选药物。
• Mann; Pope; Vernon, Journal of the Chemical Society, 1921, vol. 119, p. 640
  作者：Mann、Pope、Vernon

  DOI：——

  日期：——
• Bennett, Journal of the Chemical Society, 1921, vol. 119, p. 423
  作者：Bennett

  DOI：——

  日期：——