2-叔丁基磺酰基苯甲酸 | 7611-60-1

• 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-叔丁基磺酰基苯甲酸
• 中文别名: 2-叔丁硫基苯甲酸
• 英文名称: 2-(tert-butylthio)benzoic acid
• 英文别名: 2-tert-Butylsulfanyl-benzoic acid；2-tert-butylsulfanylbenzoic acid
• CAS: 7611-60-1
• 化学式: C₁₁H₁₄O₂S
• 分子量: 210.297
• InChiKey: DNHZXAWPEMAWPW-UHFFFAOYSA-N

物化性质

• 熔点：
  80-81 °C
• 沸点：
  323.7±25.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  2-叔丁基磺酰基苯甲酸 在 ammonium hydroxide 、 硼烷四氢呋喃络合物 、 三溴化磷 作用下， 以 四氢呋喃 、 乙醚 、 乙醇 为溶剂， 反应 5.5h， 生成 2-叔丁硫基苄胺
  参考文献：
  名称：

  Steric hindrance effects in tripodal ligands for extraction and back-extraction of Ag+

  摘要：

  研究了一系列新型三足配体，其苯硫醚臂与锚定氮相连。通过将带有苯硫基醚位点的甲基、异丙基和叔丁基残基组合作为具有不同空间位阻效应的基团，合成了七个三足配体。三足配体通过与 Ag+ 形成 1 : 1 络合物，可以将 Ag+ 离子从水相萃取到氯仿相中。用1M HNO3 水溶液进行反萃取。每个配体对 Ag+ 表现出不同的萃取和反萃取效率，这受到不同侧臂组合引起的空间位阻变化的影响。这些结果进一步得到X射线单晶结构分析的支持。

  DOI：

  10.1039/c3ra45700a
• 作为产物：
  描述：

  叔丁基硫基苯 、 二氧化碳 在 正丁基锂 、 四甲基乙二胺 作用下， 生成 2-叔丁基磺酰基苯甲酸
  参考文献：
  名称：

  Horner, L.; Lawson, A. J.; Simons, G., Phosphorus and Sulfur and the Related Elements, 1981, vol. 12, p. 353 - 356

  摘要：

  DOI：

文献信息

• HISTONE DEACETYLASE INHIBITORS
  申请人：Bradner James Elliot

  公开号：US20100056588A1

  公开（公告）日：2010-03-04

  In recognition of the need to develop novel therapeutic agents, the present invention provides novel histone deacetylase inhibitors. These compounds include an ester bond making them sensitive to deactivation by esterases. Therefore, these compounds are particularly useful in the treatment of skin disorders. When the compounds reaches the bloodstream, an esterase or an enzyme with esterase activity cleaves the compound into biologically inactive fragments or fragments with greatly reduced activity Ideally these degradation products exhibit a short serum and/or systemic half-life and are eliminated rapidly. These compounds and pharmaceutical compositions thereof are particularly useful in treating cutaneous T-cell lymphoma, neurofibromatosis, psoriasis, hair loss, skin pigmentation, and dermatitis, for example. The present invention also provides methods for preparing compounds of the invention and intermediates thereto.

  为了开发新型治疗剂，本发明提供了新型组蛋白去乙酰化酶抑制剂。这些化合物包括酯键，使它们对酯酶的失活敏感。因此，这些化合物在治疗皮肤疾病方面特别有用。当这些化合物进入血液循环时，酯酶或具有酯酶活性的酶将其裂解成生物学上不活性的碎片或具有大大降低活性的碎片。理想情况下，这些降解产物表现出短的血清和/或系统半衰期，并迅速被排出体外。这些化合物及其制剂在治疗切除性T细胞淋巴瘤、神经纤维瘤、银屑病、脱发、皮肤色素沉着和皮炎等方面特别有用。本发明还提供了制备本发明化合物及其中间体的方法。
• Histone deacetylase inhibitors
  申请人：President & Fellows of Harvard College

  公开号：US10172821B2

  公开（公告）日：2019-01-08

  In recognition of the need to develop novel therapeutic agents, the present invention provides novel histone deacetylase inhibitors. These compounds include an ester bond making them sensitive to deactivation by esterases. Therefore, these compounds are particularly useful in the treatment of skin disorders. When the compounds reaches the bloodstream, an esterase or an enzyme with esterase activity cleaves the compound into biologically inactive fragments or fragments with greatly reduced activity Ideally these degradation products exhibit a short serum and/or systemic half-life and are eliminated rapidly. These compounds and pharmaceutical compositions thereof are particularly useful in treating cutaneous T-cell lymphoma, neurofibromatosis, psoriasis, hair loss, skin pigmentation, and dermatitis, for example. The present invention also provides methods for preparing compounds of the invention and intermediates thereto.

  考虑到开发新型治疗药物的需要，本发明提供了新型组蛋白去乙酰化酶抑制剂。这些化合物包括一个酯键，使其对酯酶的失活敏感。因此，这些化合物特别适用于治疗皮肤疾病。当这些化合物进入血液后，酯酶或具有酯酶活性的酶会将化合物裂解为无生物活性的片段或活性大大降低的片段，理想情况下，这些降解产物的血清和/或全身半衰期很短，并能迅速消除。这些化合物及其药物组合物尤其适用于治疗皮肤 T 细胞淋巴瘤、神经纤维瘤病、银屑病、脱发、皮肤色素沉着和皮炎等。本发明还提供了制备本发明化合物及其中间体的方法。
• A biomimetic synthesis of chrysanthemol
  作者：D. Babin、J.D. Fourneron、L.M. Harwood、M. Julia

  DOI：10.1016/s0040-4020(01)92018-6

  日期：1981.1
• Thioethercarboxylates in palladium chemistry: First proof of hemilabile properties of S–O ligands
  作者：Wolfgang H Meyer、Robert Brüll、Helgard G Raubenheimer、Catharine Thompson、Gert J Kruger

  DOI：10.1016/s0022-328x(97)00573-1

  日期：1998.2

  The reaction of trans-[PdCl(Ph)(PPh(3))(2)] with the thallium salts 2-RS-C(6)H(4)-COOT1 (R = Me, Et, i-Pr or t-Bu) yields the compounds trans-[Pd(OOC-C(6)H(4)-2-SR-kappa(1)-O)Ph(PPh(3))(2)] (1a-d). The solid state structure of the compound with R = Et has been confirmed by X-ray analysis. In solution, however, an equilibrium is established between certain complexes in which one PPh, ligand is replaced by the sulphur atom of the S-O ligand to afford chelates. The position of the equilibrium depends on both the electron density on the sulphur and the polarity of the solvent used. The standard free energy and activation energy of the mentioned equilibrium are Delta G(0) = 22 kJ/mol and E(A) = 25-30 kJ/mol for the complex with R = i-Pr (1c). (C) 1998 Elsevier Science S.A.
• LAWSON, A. J., PHOSPH. AND SULFUR, 1982, 12, N 3, 357-367
  作者：LAWSON, A. J.

  DOI：——

  日期：——