(13C)chloromethyl phenyl sulfide | 92136-61-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: (13C)chloromethyl phenyl sulfide
• 英文别名: chloro[13C]methyl phenyl sulfide；chloro(113C)methylsulfanylbenzene
• CAS: 92136-61-3
• 化学式: C₇H₇ClS
• 分子量: 159.641
• InChiKey: LLSMWLJPWFSMCP-PTQBSOBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (13C)chloromethyl phenyl sulfide 在 [(6)Li]-n-butyllithium 作用下， 生成 fluoro(phenylsulfinil)(13C)methyl(6Li)lithium
  参考文献：
  名称：

  氟（苯基亚磺酰基）甲基锂。关于氟碳烯类化合物的13 C-NMR谱的注意事项

  摘要：

  合成具有在氟化碳原子上具有13 C和6 Li标记的标题化合物。H /锂交换在氟甲基苯基亚砜（12）使Δδ（13 C）= + 11.4 ppm时，一个Δ Ĵ（13 C，1个1H）≈0赫兹，和一个Δ Ĵ（19女，13 C）= + 80.4赫兹 从这些变化得出标题化合物结构的初步结论。

  DOI：

  10.1002/hlca.19840670422
• 作为产物：
  描述：

  甲基-¹³C苯基硫醚 在 N-氯代丁二酰亚胺 作用下， 以 苯 为溶剂， 反应 20.0h， 以97%的产率得到(13C)chloromethyl phenyl sulfide
  参考文献：
  名称：

  Design, synthesis, and in vitro inhibitory activity toward human leukocyte elastase, cathepsin G, and proteinase 3 of saccharin-derived sulfones and congeners

  摘要：

  The inhibitory activity toward human leukocyte elastase (HLE), cathepsin G (Cat G), and proteinase 3 (PR 3) of a series of saccharin derivatives having a sulfinate leaving group was investigated. The results of this study revealed that (a) inhibitory activity is dependent on the nature and pK(a) of the leaving group, and (b) the synthesized saccharin derivatives exhibit selective inhibition toward HLE and PR 3, with low or no activity toward cathepsin G. The results of exploratory biochemical, HPLC and high-field C-13 NMR studies are also described. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0968-0896(96)00133-2

文献信息

• SINGLE CARBON PRECURSOR SYNTHONS
  申请人：Martinez Rodolfo A.

  公开号：US20080255370A1

  公开（公告）日：2008-10-16

  The chemistry of [ 13 C]methyl phenyl sulfide is exploited to produce new isotopically labeled precursors that allow for the facile assembly of a wide range of labeled molecules from simple and relatively inexpensive starting materials. These compounds are applicable to a variety of research areas such as quantum computing, metabolism and materials science.

  [13 C]甲基苯基硫化物的化学性质被利用来生产新的同位素标记前体，这些前体允许从简单且相对便宜的起始材料轻松组装出各种标记分子。这些化合物适用于诸如量子计算、代谢和材料科学等多种研究领域。
• SYNTHESIS OF PHOSPHONIC ACID LABELED COMPOUNDS
  申请人：Martinez Rodolfo A.

  公开号：US20090259064A1

  公开（公告）日：2009-10-15

  High purity isotopically labeled phosphonic acid esters can be obtained from isotopically enriched Chloro[ 13 C]methyl phenyl sulfide The labeled phosphonic acid esters can then be used as precursors for the one step production of labeled vinyl sulfides, labeled vinyl sulfoxides, and labeled vinyl sulfones. The labeled phosphonic acid esters can also be reacted with a variety of aldehydes to produce extended vinyl systems that are isotopically labeled.

  高纯度同位素标记的膦酸酯可以从同位素富集的氯代[13C]甲基苯硫醚中获得。然后，这些标记的膦酸酯可以用作制备标记的乙烯硫醚、标记的乙烯亚砜和标记的乙烯砜的一步生产的前体。这些标记的膦酸酯也可以与各种醛反应，以产生同位素标记的扩展乙烯系统。
• SYNTHESIS OF ISOTOPICALLY-LABELED FUNCTIONALIZED DIENES
  申请人：Martinez Rodolfo A.

  公开号：US20100317886A1

  公开（公告）日：2010-12-16

  All labeled carbons are derived ultimately from CO, as carbon-13 is separated from its lighter isotope by cyrogenic distillation of carbon monoxide (CO). Creation of stereospecific and site-specific compounds used for starting materials will address growing demands for labeled compounds, including isotopically-labeled functionalized dienes. Functionalized diene compounds can be used as precursors for the production of isotopically labeled pharmaceuticals, biomolecules, and natural products.

  所有标记的碳最终都来源于CO，因为碳-13是通过将一氧化碳（CO）进行低温分馏而与其较轻的同位素分离的。 制备用于起始材料的立体特异性和位点特异性化合物将满足对标记化合物的不断增长需求，包括同位素标记的官能化二烯烃。 官能化二烯烃化合物可用作生产同位素标记的药物、生物分子和天然产物的前体。
• Design, synthesis, and in vitro inhibitory activity toward human leukocyte elastase, cathepsin G, and proteinase 3 of saccharin-derived sulfones and congeners
  作者：William C. Groutas、Jeffrey B. Epp、Radhika Venkataraman、Rongze Kuang、Tien My Truong、Jerry J. McClenahan、Om Prakash

  DOI：10.1016/0968-0896(96)00133-2

  日期：1996.9

  The inhibitory activity toward human leukocyte elastase (HLE), cathepsin G (Cat G), and proteinase 3 (PR 3) of a series of saccharin derivatives having a sulfinate leaving group was investigated. The results of this study revealed that (a) inhibitory activity is dependent on the nature and pK(a) of the leaving group, and (b) the synthesized saccharin derivatives exhibit selective inhibition toward HLE and PR 3, with low or no activity toward cathepsin G. The results of exploratory biochemical, HPLC and high-field C-13 NMR studies are also described. Copyright (C) 1996 Elsevier Science Ltd
• Fluoro(phenylsufinyl)methyllithium. Note on the¹³C-NMR Spectrum of a Flourocarbenoid
  作者：Carmen Nájera、Miguel Yus、Robert Hässig、Dieter Seebach

  DOI：10.1002/hlca.19840670422

  日期：1984.6.20

  The title compound is synthesized with 13C- and 6Li-labelling on the fluorinated carbon atom. H/Li-Exchange in fluoromethyl phenyl sulfoxide (12) causes a Δδ(13C) = + 11.4 ppm, a ΔJ(13C,1H) ≈ 0 Hz, and a ΔJ(19F,13C) = + 80.4 Hz. Tentative conclusions bout the struture of the title compound are drawn from these changes.

  合成具有在氟化碳原子上具有13 C和6 Li标记的标题化合物。H /锂交换在氟甲基苯基亚砜（12）使Δδ（13 C）= + 11.4 ppm时，一个Δ Ĵ（13 C，1个1H）≈0赫兹，和一个Δ Ĵ（19女，13 C）= + 80.4赫兹 从这些变化得出标题化合物结构的初步结论。