S-[2-(氯甲酰基)苯基]硫代乙酸酯 | 62972-22-9

• 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: S-[2-(氯甲酰基)苯基]硫代乙酸酯
• 中文别名: 环丙烷，1,1-二氯-2,2-二氟-(9CI)
• 英文名称: 2-acetylmercaptobenzoyl chloride
• 英文别名: S-[2-(Chlorocarbonyl)phenyl] ethanethioate；S-(2-carbonochloridoylphenyl) ethanethioate
• CAS: 62972-22-9
• 化学式: C₉H₇ClO₂S
• 分子量: 214.672
• InChiKey: BBTIKKUGMBCCRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  59.4
• 氢给体数：
  0
• 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：

  S-[2-(氯甲酰基)苯基]硫代乙酸酯 在 盐酸 、 magnesium 作用下， 以 四氯化碳 、 乙醚 、 乙醇 、 水 为溶剂， 反应 9.0h， 生成 2-hydroxythiochromen-4-one
  参考文献：
  名称：

  Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO–LUMO analysis

  摘要：

  Experimental and theoretical investigations on the molecular structural, electronic and the vibrational characteristics of 4-hydroxy-1-thiocoumarin are presented. Conformational analysis was carried out to obtain the more stable configuration of the compound. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G(d,p), 6-31G(d,p), cc-pVTZ basic sets and B3PW91 method with 6-311++G(d,p) basis set and are compared with FTIR and FT-Raman spectral data recorded in the region of 4000-400 and 4000-100 cm(-1), respectively. The total electron density and molecular electrostatic potential surfaces of the molecule were constructed to display electrostatic potential (electron + nuclei) distribution. The electronic properties HOMO and LUMO energies were measured. H-1 and C-13 NMR spectra were recorded and H-1 and C-13 nuclear magnetic resonance chemical shifts of the molecule were calculated by using the Gauge-Independent Atomic Orbital (GIAO) method and analyzed. The picture of localized bonds and lone pairs, stabilization energy of the delocalization of electrons, the charge and hybridisation of the atoms of 4-hydroxy-1-thiocoumarin were clearly explained by NBO analysis. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.01.014
• 作为产物：
  描述：

  2, 2'-二硫代二苯甲酸 在 盐酸 、 氯化亚砜 、 氢碘酸 、 次磷酸 作用下， 以 溶剂黄146 为溶剂， 反应 6.0h， 生成 S-[2-(氯甲酰基)苯基]硫代乙酸酯
  参考文献：
  名称：

  Bhatt, M. Vivekananda; El Ashry, Shaker H.; Somayaji, Vishwanatha, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1980, vol. 19, # 6, p. 473 - 486

  摘要：

  DOI：

文献信息

• New nuclear transcription factors regulators
  申请人：CTG Pharma S.r.l.

  公开号：EP1645288A1

  公开（公告）日：2006-04-12

  The present invention relates to novel compounds that are nuclear transcription factors (NTF) regulators. The present invention also provides methods for treating, preventing and/or reducing inflammation-associated diseases by regulating NTF in the cardiovascular, connective tissue, pulmonary, gastrointestinal, respiratory, urogenital, nervous, or cutaneous systems as well as tumoral and infective diseases employing said compounds. The present invention is based on the discovery that it is possible to link regulators of NTF to a pharmacologically active compound helpful for treating disorders in the cardiovascular, connective tissue, pulmonary, gastrointestinal, respiratory, urogenital, nervous, or cutaneous systems or tumoral and infective diseases. The resulting compounds have good bioavailability, increased activity and/or safety.

  本发明涉及一种新型化合物，这些化合物是核转录因子（NTF）调节剂。本发明还提供了通过调节心血管、结缔组织、肺部、胃肠、呼吸、泌尿生殖、神经或皮肤系统以及肿瘤和感染性疾病中的NTF来治疗、预防和/或减少与炎症相关疾病的方法。本发明基于这样的发现：可以将NTF的调节剂与对治疗心血管、结缔组织、肺部、胃肠、呼吸、泌尿生殖、神经或皮肤系统或肿瘤和感染性疾病有帮助的药理活性化合物联系起来。由此产生的化合物具有良好的生物利用度、增强的活性和/或安全性。
• Efficient Synthesis of 2-Alkylidene-4H-3,1-benzoxathiin-4-ones and Determination of Their Double Bond Configuration
  作者：Masao Shimizu、Masaki Yamanaka、Wataru Ando、Shigeru Shimada、Takeo Konakahara、Norio Sakai

  DOI：10.3987/com-14-12943

  日期：——

  2-Alkylidene-4H-3,1-benzoxathiin-4-ones were efficiently synthesized by reaction of 2-(acylthio)benzoic acids with condensation reagents in the presence of base. The E and Z isomers of the products were distinguished by comparison of the chemical shifts of the vinylic protons in the H-1 NMR spectra of the 4H-3,1-benzoxathiin-4-ones and their corresponding 1-oxides.
• Efficient and Practical Syntheses of Benzothiopyran Derivatives
  作者：Jae-Chul Jung、Ju-Cheun Kim、Oee-Sook Park

  DOI：10.1080/00397910008087139

  日期：2000.4

  Concise and inexpensive methods for the preparation of 4-hydroxy-1-thiocoumarin and 2-methylthiochromone from 2-mercaptobenzoic acid are described, which should be readily amenable to large scale synthesis.
• Eiden, Fritz; Wanner, Klaus Th., Liebigs Annalen der Chemie, 1984, # 11, p. 1759 - 1777
  作者：Eiden, Fritz、Wanner, Klaus Th.

  DOI：——

  日期：——
• Synthesis of (2R,4R)-2-alkyl-3-(2-mercaptobenzoyl)thiazolidine-4-carboxylic acids
  作者：А. Yu. Ershov、I. V. Lagoda、D. G. Nasledov、M. Yu. Vasil’eva、L. Yu. Kuleshova、L. V. Pavlova、A. V. Yakimanskii

  DOI：10.1134/s1070428017110124

  日期：2017.11

  Basing on natural amino acid L-cysteine, commercially available aliphatic aldehydes, 2-acetyl-sulfanylbenzoyl chloride and 2,2'-disulfandiyldibenzoyl dichloride a synthesis was developed of (2R, 4R)-2-alkyl-3-(2-mercaptobenzoyl) thiazolidine-4-carboxylic acids, potential antihypertensive compounds, inhibitors of angiotensin transforming enzyme.