(3-nitro-phenyl)-(1H-tetrazol-5-yl)-amine | 152813-56-4

• 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: (3-nitro-phenyl)-(1H-tetrazol-5-yl)-amine
• 英文别名: (3-Nitro-phenyl)-(1H-tetrazol-5-yl)-amin；1.3-[(Tetrazol-5-yl)amino]nitrobenzene；N-(3-nitrophenyl)-2H-tetrazol-5-amine
• CAS: 152813-56-4
• 化学式: C₇H₆N₆O₂
• 分子量: 206.164
• InChiKey: WIGSROLUOOUAMV-UHFFFAOYSA-N

物化性质

• 熔点：
  226 °C (decomp)
• 沸点：
  421.7±47.0 °C(predicted)
• 密度：
  1.645±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (3-nitro-phenyl)-(1H-tetrazol-5-yl)-amine 以 乙二醇 为溶剂， 生成 1-(3-硝基苯基)四唑-5-胺
  参考文献：
  名称：

  Schelenz, Thomas; Schaefer, Wieland, Advanced Synthesis and Catalysis, 2000, vol. 342, # 2, p. 197 - 200

  摘要：

  DOI：
• 作为产物：
  描述：

  1-(3-硝基苯基)四唑-5-胺 在 xylene 作用下， 生成 (3-nitro-phenyl)-(1H-tetrazol-5-yl)-amine
  参考文献：
  名称：

  The Synthesis of Certain 5-Aminotetrazole Derivatives. IV. The Rearrangement of Certain Monosubstituted 5-Aminotetrazole Derivatives

  摘要：

  DOI：

  10.1021/jo50016a006

文献信息

• Benzodiazepine derivatives
  申请人：Merck, Sharp & Dohme Ltd.

  公开号：US05681833A1

  公开（公告）日：1997-10-28

  Compounds of Formula (I), and salts and prodrugs thereof, wherein said formula, R.sup.1 represents certain optionally substituted alkyl or C.sub.3-7 cycloalkyl; R.sup.2 represents (II) or (III), where m is 0, 1, 2 or 3; R.sup.9 is H or C.sub.1-6 alkyl; R.sup.10 is imidazolyl, triazolyl or tetrazolyl, and R.sup.11 is H, C.sub.1-6 alkyl or halo; R.sup.3 is C.sub.1-6 alkyl, halo or NR.sup.6 R.sup.7 ; R.sup.4 is C.sub.1-7 alkyl, C.sub.3-10 cycloalkyl, C.sub.3-10 cycloalkylC.sub.1-4 alkyl, C.sub.6-10 bicycloalkyl, optionally substituted aryl, or NR.sub.12 R.sub.13 ; R.sup.5 is H or C.sub.1-4 alkyl; n is 0, 1, 2 or 3; which are CCK and/or gastrin antagonists useful in therapy.

  公式(I)的化合物，以及它们的盐和前药，其中所述公式中，R.sup.1代表某些可选地取代的烷基或C.sub.3-7环烷基；R.sup.2代表(II)或(III)，其中m为0、1、2或3；R.sup.9为H或C.sub.1-6烷基；R.sup.10为咪唑基、三唑基或四唑基，且R.sup.11为H、C.sub.1-6烷基或卤素；R.sup.3为C.sub.1-6烷基、卤素或NR.sup.6 R.sup.7；R.sup.4为C.sub.1-7烷基、C.sub.3-10环烷基、C.sub.3-10环烷基C.sub.1-4烷基、C.sub.6-10双环烷基、可选地取代的芳基，或NR.sub.12 R.sub.13；R.sup.5为H或C.sub.1-4烷基；n为0、1、2或3；它们是有用的治疗药物，用作CCK和/或胃泌素拮抗剂。
• Eco-efficient one-pot tandem synthesis of 1-aryl-1H-tetrazol-5-amine by CAN via in situ generated 1-phenylthiourea and heterocumulene
  作者：Dasharath D. Kondhare、Venkat V. Bhadke、Sushma S. Deshmukh、Mahesh G. Wakhradkar、Balaji B. Totawar

  DOI：10.1016/j.jics.2021.100103

  日期：2021.8
• Controlled Modification of Acidity in Cholecystokinin B Receptor Antagonists:  <i>N</i>-(1,4-Benzodiazepin-3-yl)-<i>N</i> ‘-[3-(tetrazol-5-ylamino)phenyl]ureas
  作者：José L. Castro、Richard G. Ball、Howard B. Broughton、Michael G. N. Russell、Denise Rathbone、Alan P. Watt、Raymond Baker、Kerry L. Chapman、Alan E. Fletcher、Smita Patel、Alison J. Smith、George R. Marshall、Wayne Ryecroft、Victor G. Matassa

  DOI：10.1021/jm9506736

  日期：1996.1.1

  The design, synthesis, and biological activity of a novel series of CCK-B receptor antagonists (1) which incorporate a tetrazol-5-ylamino functionality attached to the phenyl ring of the arylurea moiety of L-365,260 are described. In these compounds, the acidity of the tetrazole was gradually modified by utilization of simple conformational constraints, and X-ray crystallographic data were obtained to support the conformational dependence of the pK(a) of the aminotetrazoles. Compounds to emerge from the present work such as 1f and 2c,d are among the highest affinity and, in the case of 1f, most selective (CCK-A/CCK-B, 37 000) antagonists so far reported for this receptor. The C-5-cyclohexyl compound 2c (L-736,380) dose-dependently inhibited gastric acid secretion in anesthetized rats (ID50, 0.064 mg/kg) and er vivo binding of [I-125]CCK-8S in BKTO mice brain membranes (ED(50), 1.7 mg/kg) and is one of the most potent acidic CCK-B receptor antagonists yet described.
• Thermal Isomerization of Substituted 5-Aminotetrazoles¹
  作者：Ronald A. Henry、William G. Finnegan、Eugene Lieber

  DOI：10.1021/ja01630a024

  日期：1954.1
• The Synthesis of Certain 5-Aminotetrazole Derivatives. IV. The Rearrangement of Certain Monosubstituted 5-Aminotetrazole Derivatives
  作者：William L. Garbrecht、Robert M. Herbst

  DOI：10.1021/jo50016a006

  日期：1953.10