3-(1H-tetrazol-5-yl)phenylcarbamic acid,4-nitrophenyl ester | 158944-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(1H-tetrazol-5-yl)phenylcarbamic acid,4-nitrophenyl ester
• 英文别名: 4-Nitrophenyl N-[3-(tetrazol-5-yl)phenyl]carbamate；3-(1H-tetrazol-5-yl)phenylcarbamic acid, 4-nitrophenyl ester；(4-nitrophenyl) N-[3-(2H-tetrazol-5-yl)phenyl]carbamate
• CAS: 158944-63-9
• 化学式: C₁₄H₁₀N₆O₄
• 分子量: 326.271
• InChiKey: VHGSKPOFUMPUJP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (3S-trans)-4-amino-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-carbonitrile 、 3-(1H-tetrazol-5-yl)phenylcarbamic acid,4-nitrophenyl ester 以 N-甲基乙酰胺 、 正己烷 、 乙酸乙酯 、 乙腈 为溶剂， 以0.72 g (60%)的产率得到(3S-trans)-N-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-N'-[3-(1H-tetrazol-5-yl)phenyl]urea
  参考文献：
  名称：

  Aryl urea (thiourea) and cyanoguanidine derivatives

  摘要：

  新型化合物具有以下公式I，其中X为氧、硫或--NCN，R基固定如定义。这些化合物可用于治疗缺血症和心律失常等疾病。

  公开号：

  US05374643A1
• 作为产物：
  描述：

  5-(3-氨基苯基)四唑 、 对硝基苯基氯甲酸酯 在 吡啶 作用下， 以 N-甲基乙酰胺 、 乙腈 为溶剂， 生成 3-(1H-tetrazol-5-yl)phenylcarbamic acid,4-nitrophenyl ester
  参考文献：
  名称：

  Aryl urea (thiourea) and cyanoguanidine derivatives

  摘要：

  新型化合物具有以下公式I，其中X为氧、硫或--NCN，R基固定如定义。这些化合物可用于治疗缺血症和心律失常等疾病。

  公开号：

  US05374643A1

文献信息

• 1,4-benzodiazepinones and their uses as CCK antagonists
  申请人：Fujisawa Pharmaceutical Co., Ltd.

  公开号：US20020183313A1

  公开（公告）日：2002-12-05

  Benzodiazepine derivatives of the formula: 1 wherein R 1 is heterocyclic(lower)alkyl which may have one or more suitable substituent(s), etc., R 2 is lower alkyl, etc., R 3 is indolyl, etc., R 4 is hydrogen, etc., or a pharmaceutically acceptable salt thereof, which are useful as a medicament.

  公式为1的苯二氮平衍生物，其中R1为杂环（较低）烷基，可以有一个或多个合适的取代基等，R2为较低的烷基等，R3为吲哚基等，R4为氢等，或其药学上可接受的盐，可用作药物。
• Dual CCK-A and -B receptor antagonists (I) C9-methyl-1,4-benzodiazepines
  作者：Seiichiro Tabuchi、Harunobu Ito、Hajime Sogabe、Masako Kuno、Ikuyo Katsumi、Naoko Yamamoto、Hitoshi Mitsui、Yoshinari Satoh

  DOI：10.1016/s0960-894x(96)00609-9

  日期：1997.1

  A novel series of potent CCK-A and CCK-B dual antagonists has been prepared which incorporate a methyl substituent at the 9 position of a 1,4-benzodiazepine ring system. FR193108 ((+)-11) was selected for further biological evaluation, and is expected to be more efficacious than CCK-A selective antagonists for the treatment of pancreatitis, since it has high and well-balanced affinities for both CCK-A and -B receptors. (C) 1997, Elsevier Science Ltd.
• Relationship between dihedral angles of N1 and C9 substituents in 1,4-benzodiazepines and dual cholecystokinin-A and -B antagonistic activities
  作者：Seiichiro Tabuchi、Isao Nakanishi、Yoshinari Satoh

  DOI：10.1016/s0960-894x(98)00237-6

  日期：1998.6

  Introduction of a methyl moiety to the C9 position of a 1,4-benzodiazepine ring system afforded dual CCK-A and -B antagonistic activity. Novel derivatives having ethyl, isopropyl and chloro substituents at C9 were prepared in order to obtain more potent antagonistic activities. AM1(MOPAC93) calculations of the dihedral angles between the N1 and C9 substituents indicated that dihedral angles for dual antagonistic activities were between 50 degrees and 60 degrees. A methyl moiety was selected as the most suitable C9 substituent in this series for potent dual CCK-A and -B receptor antagonistic properties. (C) 1998 Elsevier Science Ltd. All rights reserved.
• BENZODIAZEPINE DERIVATIVES
  申请人：FUJISAWA PHARMACEUTICAL CO., LTD.

  公开号：EP0804425A2

  公开（公告）日：1997-11-05
• 1,4-BENZODIAZEPINONES AND THEIR USES AS CCK ANTAGONISTS
  申请人：FUJISAWA PHARMACEUTICAL CO., LTD.

  公开号：EP0934282A1

  公开（公告）日：1999-08-11