isopropyl p-nitrobenzenesulfonate | 1830-67-7

• 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: isopropyl p-nitrobenzenesulfonate
• 英文别名: 2-propyl 4-nitrobenzenesulfonate；2-propyl nosylate；4-nitro-benzenesulfonic acid isopropyl ester；4-Nitro-benzolsulfonsaeure-isopropylester；p-Nitrobenzolsulfonsaeureisopropylester；Isopropyl-4-nitro-benzolsulfonat；propan-2-yl 4-nitrobenzenesulfonate
• CAS: 1830-67-7
• 化学式: C₉H₁₁NO₅S
• 分子量: 245.256
• InChiKey: SKEMEAIANCBOLC-UHFFFAOYSA-N

物化性质

• 沸点：
  375.6±25.0 °C(Predicted)
• 密度：
  1.341±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  97.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  isopropyl p-nitrobenzenesulfonate 、 potassium triflinate 以 乙腈 为溶剂， 生成 Propan-2-yl trifluoromethanesulfinate
  参考文献：
  名称：

  三氟甲磺酸酯基团的合成操作：由醇，结构，转化为酮和胺形成

  摘要：

  三氟甲烷亚磺酸盐重排为三氟甲烷砜（“三氟甲酮”）是获得这些化合物的合成方法，其烷基化，共轭加成和环加成等反应被用作碳骨架的试剂。另外，还描述了三氟甲磺酸酯向更常见功能的转化。

  DOI：

  10.1016/0040-4020(76)85149-6
• 作为产物：
  描述：

  2-碘代丙烷 、 4-硝基苯磺酸 在 silver(l) oxide 作用下， 生成 isopropyl p-nitrobenzenesulfonate
  参考文献：
  名称：

  Studies on chemical carcinogens and mutagens. XXV. Chemoselectivity of alkyl sulfonates toward 4-(p-nitrobenzyl)pyridine (NBP) in phosphate buffer.

  摘要：

  合成了六种烷基磺酸和五种对取代苯磺酸的甲基、乙基和异丙基酯，并评估了它们在含有60%丙酮的磷酸盐缓冲液（pH 6.0）中对4-(对硝基苄基)吡啶（NBP）的烷基化能力。对NBP的化学选择性常数SNBP被定义为用于NBP烷基化的烷基磺酸的摩尔分数与在缓冲介质中水解的剩余烷基化试剂的摩尔分数之比的对数。研究发现，SNBP不仅显著依赖于分子中烷基部分的结构，还明显依赖于离去的磺酸部分的电子性质。讨论了结构与化学选择性之间的关系。

  DOI：

  10.1248/cpb.32.1326

文献信息

• SUBSTITUTED PYRIMIDINONE-PHENYL-PYRIMIDINYL COMPOUNDS
  申请人：CONFLUENCE LIFE SCIENCES, INC.

  公开号：US20130143906A1

  公开（公告）日：2013-06-06

  The present disclosure provides pyrimidinone-phenyl-pyrimidinyl compounds useful in the treatment of p38 kinase mediated diseases, such as lymphoma and inflammatory disease, having the structure of Formula (I): wherein R 1 , R 2 , R 3 , R 4 and R 5 are as defined in the detailed description; pharmaceutical compositions comprising at least one of the compounds; and methods for treating p38 kinase mediated diseases using the compound.

  本公开提供了在治疗p38激酶介导的疾病（如淋巴瘤和炎症性疾病）中有用的嘧啶酮-苯基-嘧啶基化合物，其具有如下式（I）的结构： 其中R1、R2、R3、R4和R5如详细描述中所定义；包括至少一种该化合物的药物组合物；以及使用该化合物治疗p38激酶介导的疾病的方法。
• METHOD FOR PREPARING FLUOROALKANESULPHINIC ACID ESTERS
  申请人：Buisine Olivier

  公开号：US20120108836A1

  公开（公告）日：2012-05-03

  A method for preparing fluoroalkanesulphinic acid esters is described. The preparation of esters of trifluoromethanesulphinic acid, commonly referred to as “triflinic acid,” is also described. A method for preparing a fluoroalkanesulphinic acid ester is also described wherein the method includes reacting a fluoroalkanesulphinic acid with an organic carbonate leading to the formation of a fluoroalkanesulphinic acid ester and carbon dioxide, which is removed during the reaction.

  本文描述了用于制备氟烷磺酸酯的方法。同时，还描述了制备三氟甲磺酸酯（通常称为“三氟甲磺酸”）的酯的制备方法。本文还描述了一种制备氟烷磺酸酯的方法，其中该方法包括将氟烷磺酸与有机碳酸酯反应，导致形成氟烷磺酸酯和二氧化碳，该二氧化碳在反应过程中被去除。
• NON-POLAR AND POLAR LEAVING GROUPS
  申请人：Graham Keith

  公开号：US20120238740A1

  公开（公告）日：2012-09-20

  The present invention provides novel and advantageous processes for preparing and purifying pharmaceuticals The processes comprise a nucleophilic reaction wherein a modified leaving group L M , which has increased lipophilicity, of a vector in a nucleophilic reaction which offers a convenient and time-saving way to purify the product from non-reacted precursors vector-L M and by-products L M .

  本发明提供了制备和纯化药物的新型和有利的过程。该过程包括一种亲核反应，其中向量中的具有增加亲脂性的改性离去基LM在亲核反应中作为一个方便和节省时间的方式，从未反应的前体向量-LM和副产物LM中纯化产物。
• Photooxidation of Alkyl 4-Nitrophenyl Sulfides and Sulfoxides. Observation of Oxidative C-S Bond Cleavage and Rearrangement Reactions
  作者：Daniel J. Pasto、Francois Cottard、Laurent Jumelle

  DOI：10.1021/ja00099a015

  日期：1994.10

  Alkyl 4-nitrophenyl sulfides and sulfoxides undergo a self-photoinduced, singlet oxygen oxidation to produce a variety of products, including sulfonates and carbonyl compounds formed by the oxidative cleavage of the C-S bond of the sulfides and sulfoxides. Structural rearrangements are observed in the resulting carbonyl compounds formed in the oxidative cleavage of the C-S bond in the tert-amyl and 2-phenylethyl sulfides. An overall mechanism is proposed which involves the formation of peroxysulfoxides and peroxysulfones which undergo heterolytic C-S bond cleavage to form ion pairs which recombine to form persulfenates or persulfinates which then undergo photo- and/or thermally-induced homolytic O-O bond cleavage to form alkoxy and sulfinyl or sulfonyl radicals. The alkoxy radicals undergo beta-scission, disproportionation, or recombination with the sulfonyl radical to form the observed products. These C-S oxidative cleavage reactions have only been rarely observed in the earlier studies on the singlet oxygen oxidation studies of dialkyl sulfides, and are attributed, in part, to the presence of the 4-nitro group on the aromatic ring which greatly affects the susceptibility of the sulfur atom of the sulfides and sulfoxides toward nucleophilic attack, and on the reactivity of the peroxysulfoxides and peroxysulfones toward heterolytic cleavage of the O-S bond.
• 1,2-, 1,4-, 1,5-, and 1,6-Halogen participation in the trifluoroacetolysis of primary alkyl nosylates
  作者：Paul E. Peterson、Joseph F. Coffey

  DOI：10.1021/ja00749a040

  日期：1971.10