2-methylthio-4-phenyl-3H-1,5-benzodiazepine | 50850-07-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 2-methylthio-4-phenyl-3H-1,5-benzodiazepine
• 英文别名: 2-methylsulfanyl-4-phenyl-3H-benzo[b][1,4]diazepine；4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine
• CAS: 50850-07-2
• 化学式: C₁₆H₁₄N₂S
• 分子量: 266.367
• InChiKey: ZTKLRYVOHDXCKV-UHFFFAOYSA-N

物化性质

• 熔点：
  87-88 °C(Solv: hexane (110-54-3))
• 沸点：
  405.3±45.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  50
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-methylthio-4-phenyl-3H-1,5-benzodiazepine 在 盐酸 作用下， 反应 24.0h， 生成 2-(1H-苯并咪唑-2-基)-1-苯基-乙酮
  参考文献：
  名称：

  Tajana; Pennini; Nardi, Farmaco, Edizione Scientifica, 1980, vol. 35, # 3, p. 181 - 190

  摘要：

  DOI：
• 作为产物：
  描述：

  4-phenyl-1,3-dihydro-2H-1,5-benzodiazepine-2-thione 生成 2-methylthio-4-phenyl-3H-1,5-benzodiazepine
  参考文献：
  名称：

  ELLEFSON C. R.; WOO C. M.; MILLER A.; KEHR J. R., J. MED. CHEM., 1978, 21, NO 9, 952-957

  摘要：

  DOI：

文献信息

• A New Route to 3<i>H</i>-1,5-Benzodiazepines and Heterocylic Ketene Aminals from Benzoyl Substituted Ketene Dithioacetals and Diamines
  作者：Zhi-Tang Huang、Mei-Xiang Wang

  DOI：10.1055/s-1992-26356

  日期：——

  Heterocyclic ketene aminals 5 or 3H-1,5-benzodiazepines 4 were obtained from the reaction of benzoyl substituted ketene dithioacetals 1 with various diamines 2. The mechansim of formation of these two different products are discussed.

  异环酮亚胺5或3H-1,5-苯二氮杂萘4是通过苯甲酰取代的酮二硫代乙酸酯1与各种二胺2反应获得的。讨论了这两种不同产物的形成机制。
• Synthesis and mass spectral fragmentation of 2-methylthio-7-(<i>p</i>-R-phenyl)-8-phenoxy-4,5-benzo-3-aza-2-nonem. III
  作者：E. Cortés、R. Martínez

  DOI：10.1002/jhet.5570200134

  日期：1983.1

  have been synthesized by regiospecific cycloaddition of phenoxyacetyl on to 2-methylthio-4-(p-R-phenyl)-3H-1,5-benzodiazepines IV. The structure was established by ir, 1H-nmr and ms spectral data together with 13C-nmr spectral data of desulfurization products, VIa. Likewise, a study has been made of the fragmentation upon electron impact of IIIa and IV. All the spectra analyzed contain molecular ions and

  通过苯氧乙酰基的区域特异性环加成反应，合成了一系列新的2-甲硫基-7-（对-R-苯基）-8-苯氧基-4,5-苯并-3-氮杂-2-壬基IIIa。甲硫基-4-（p - - [R -苯基）-3- ħ -1,5-苯并二氮杂类IV。该结构由ir，1 H-nmr和ms光谱数据以及脱硫产物VIa的13 C-nmr光谱数据建立。同样地，已经对IIIa和IV的电子撞击时的断裂进行了研究。所有分析的光谱均包含分子离子，主要的裂解途径是从分子离子或从m / e（M + 134）离子发生的。该离子是所有分析化合物的基峰。
• 2-Aryl-4-(1-piperazinyl)-3H-1,5-benzodiazepines
  申请人：G. D. Searle & Co.

  公开号：US04123430A1

  公开（公告）日：1978-10-31

  2-Aryl-4-(1-piperazinyl)-3H-1,5-benzodiazepines of the formula ##STR1## wherein R is hydrogen, alkyl having from 1 to 7 carbon atoms or phenyl; Ar is phenyl, trifluoromethylphenyl or phenyl substituted with 1 or 2 halogen, alkyl having from 1 to 4 carbon atoms or alkoxy having from 1 to 4 carbon atoms; X and Y are each hydrogen, halogen, alkyl having from 1 to 4 carbon atoms or alkoxy having from 1 to 4 carbon atoms; and the dotted line represents a single bond wherein hydrogen is attached to N or a double bond. These compounds are useful as muscle relaxants.

  该式中的2-Aryl-4-(1-piperazinyl)-3H-1,5-benzodiazepines，其中R为氢、碳原子数为1至7的烷基或苯基；Ar为苯基、三氟甲基苯基或取代有1或2个卤素、碳原子数为1至4的烷基或碳原子数为1至4的烷氧基的苯基；X和Y分别为氢、卤素、碳原子数为1至4的烷基或碳原子数为1至4的烷氧基；虚线表示连接N的氢或双键。这些化合物可用作肌肉松弛剂。
• Heterocyclic variants of 1,5-Benzodiazepine system. VII. Synthesis of substituted 2a-Phenyl-4-methylsulfonyl-2-methoxy-1,2,2a,3-tetrahydroazeto[1,2-<i>a</i>][1,5]benzodiazepin-1-ones
  作者：Roberto Martínez、Paulina E. Hernández、Enrique Angeles

  DOI：10.1002/jhet.5570330210

  日期：1996.3

  The preparation of novel 2a-phenyl-4-methylsulfonyl-2-methoxy-1,2,2a,3-tetrahydroazeto[1,2-a][1,5]-benzodiazepin-1-ones is described. The structure of all the products was corroborated by ir, mass spectrometry and 1H and 13C-nmr.

  描述了新型2a-苯基-4-甲基磺酰基-2-甲氧基-1,2,2a，3-四氢hydro并[1,2- a ] [1,5]-苯并二氮杂-1-酮的制备。所有产品的结构均通过红外，质谱和1 H和13 C-nmr证实。
• Peri and Regioselective Synthesis of New Heterocyclic Compounds from 1,5-Benzodiazepines
  作者：S. Elhazazi、A. Baouid、A. Hasnaoui、P. Compain

  DOI：10.1081/scc-120015555

  日期：2003.3

  Condensation of nitrilimines with 1,5-benzodiazepines was achieved in a one-pot procedure, to give a variety of new heterocyclic compounds. This reaction was found to be completely peri and regioselective. The new structures were elucidated by spectral methods and confirmed by X-ray crystallographic analysis.