[(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid | 46505-33-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid
• 英文别名: (1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetic acid；2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
• CAS: 46505-33-3
• 化学式: C₉H₈N₄O₂S
• mdl: MFCD00476648
• 分子量: 236.254
• InChiKey: NEXGECQFZDQGBC-UHFFFAOYSA-N

物化性质

• 熔点：
  97-98 °C
• 沸点：
  484.9±47.0 °C(Predicted)
• 密度：
  1.52±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  [(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid 在 五氯化磷 、 三乙胺 作用下， 以 乙醚 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 1.5h， 生成 (1-phenyltetrazol-5-ylthio)acetylsemicarbazide
  参考文献：
  名称：

  Waisser, Karel; Vanzura, Jiri; Hrabalek, Alexandr, Collection of Czechoslovak Chemical Communications, 1991, vol. 56, # 11.1, p. 2389 - 2394

  摘要：

  DOI：
• 作为产物：
  描述：

  methyl (1-phenyltetrazol-5-ylthio)acetate 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以34.5%的产率得到[(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid
  参考文献：
  名称：

  Waisser, Karel; Vanzura, Jiri; Hrabalek, Alexandr, Collection of Czechoslovak Chemical Communications, 1991, vol. 56, # 11.1, p. 2389 - 2394

  摘要：

  DOI：

文献信息

• TETRAZOLE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Aissaoui Hamed

  公开号：US20110086889A1

  公开（公告）日：2011-04-14

  The invention relates to tetrazole compounds of formula (I) wherein X, Y, Z, R 1 , R 2 and R 3 are as described in the description; to pharmaceutically acceptable salts thereof, and to the use of such compounds use as medicaments, especially as orexin receptor antagonists.

  该发明涉及式（I）的四唑化合物，其中X、Y、Z、R1、R2和R3如描述中所述；其药学上可接受的盐，以及将这些化合物用作药物，特别是促进睡眠的药物。
• SMALL MOLECULE INHIBITORS OF NECROPTOSIS
  申请人：President and Fellows of Harvard College

  公开号：EP3000468A1

  公开（公告）日：2016-03-30

  The invention features a series of heterocyclic derivatives that inhibit tumor necrosis factor alpha (TNF-α) induced necroptosis. The heterocyclic compounds of the invention are described by Formulas (I)-(VIII) and by Compounds (I)-(I), (13)-(26), (27)-(33), (48)-(57), and (58)-(70). These necrostatins are shown to inhibit TNF-α induced necroptosis in FADD-deficient variant of human Jurkat T cells. The invention further features pharmaceutical compositions featuring necrostatins. The compounds and compositions of the invention may also be used to treat disorders where necroptosis is likely to play a substantial role.

  本发明具有一系列抑制肿瘤坏死因子α（TNF-α）诱导坏死的杂环衍生物。本发明的杂环化合物由式(I)-(VIII)和化合物(I)-(I)、(13)-(26)、(27)-(33)、(48)-(57)和(58)-(70)描述。这些坏死素能抑制 FADD 缺陷变体人 Jurkat T 细胞中 TNF-α 诱导的坏死。本发明还具有以坏死素为特征的药物组合物。本发明的化合物和组合物还可用于治疗坏死蛋白可能起重要作用的疾病。
• Adenosine analogs bearing phosphate isosteres as human MDO1 ligands
  作者：Yuezhou Zhang、Mikael Jumppanen、Mirko M. Maksimainen、Samuli Auno、Zulfa Awol、Léo Ghemtio、Harikanth Venkannagari、Lari Lehtiö、Jari Yli-Kauhaluoma、Henri Xhaard、Gustav Boije af Gennäs

  DOI：10.1016/j.bmc.2018.02.006

  日期：2018.5

  The human O-acetyl-ADP-ribose deacetylase MDO1 is a mono-ADP-ribosylhydrolase involved in the reversal of post-translational modifications. Until now MDO1 has been poorly characterized, partly since no ligand is known besides adenosine nucleotides. Here, we synthesized thirteen compounds retaining the adenosine moiety and bearing bioisosteric replacements of the phosphate at the ribose 50-oxygen. These compounds are composed of either a squaryldiamide or an amide group as the bioisosteric replacement and/or as a linker. To these groups a variety of substituents were attached such as phenyl, benzyl, pyridyl, carboxyl, hydroxy and tetrazolyl. Biochemical evaluation showed that two compounds, one from both series, inhibited ADP-ribosyl hydrolysis mediated by MDO1 in high concentrations. (C) 2018 Elsevier Ltd. All rights reserved.
• Gol'tsberg; Koldobskii, Russian Journal of Organic Chemistry, 1996, vol. 32, # 8, p. 1194 - 1201
  作者：Gol'tsberg、Koldobskii

  DOI：——

  日期：——
• Gol'tsberg; Grabalek; Farsa, Russian Journal of Organic Chemistry, 1996, vol. 32, # 9, p. 1367 - 1369
  作者：Gol'tsberg、Grabalek、Farsa、Krebs、Dolezhal、Koldobsky

  DOI：——

  日期：——