2-(Aminomethyl)benzene-1,4-diol hydrochloride | 943752-17-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-(Aminomethyl)benzene-1,4-diol hydrochloride
• 英文别名: 2-(aminomethyl)benzene-1,4-diol;hydrochloride
• CAS: 943752-17-8
• 化学式: C₇H₉NO₂*ClH
• 分子量: 175.615
• InChiKey: DKAOHTLUXZOIDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.98
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  66.5
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(Aminomethyl)benzene-1,4-diol hydrochloride 、 2,4-dihydroxybenzoic acid N-hydroxysuccinimidyl ester 在 碳酸氢钠 作用下， 以 水 为溶剂， 生成 N-(2,5-dihydroxybenzyl)-2,4-dihydroxybenzamide
  参考文献：
  名称：

  3D-QSAR study of adamantyl N-benzylbenzamides as melanogenesis inhibitors

  摘要：

  Three-dimensional quantitative structure-activity relationship (3D-QSAR) modeling, comparative molecular field analysis (CoMFA), and comparative molecular similarity indices analysis (CoMSIA) of polyhydroxylated N-benzylbenzamide derivatives containing an adamantyl moiety were performed to understand the mechanism of action and structure-activity relationship of these compounds. Contour map analysis indicated that steric contributions of the adamantyl moiety and electrostatic contributions of the hydroxyl group at the 3-position are important in the activity. Activities of the training set and test sets predicted by CoMFA fit well with actual activities, demonstrating that CoMFA, along with the best calculated q(2) value, has the best predictive ability. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.11.056

文献信息

• Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo-1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihydro-3 (2H)-isoquinolones and methods of use thereof
  申请人：Tsou Hwei-Ru

  公开号：US20080085890A1

  公开（公告）日：2008-04-10

  This invention provides compounds of Formula (I), having the structure where G 1 , G 2 , G 3 , G 4 , A 1 , A 2 , Y 1 , Y 2 , L 1 , Z, e and f are defined herein, or a pharmaceutically acceptable salt thereof, which are useful for treating or preventing cancer.

  这项发明提供了具有结构的化合物（I），其中G1、G2、G3、G4、A1、A2、Y1、Y2、L1、Z、e和f在此处定义，或其药用可接受盐，用于治疗或预防癌症。
• Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo,1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihyro-3 (2H)-isoquinolones and methods of use thereof
  申请人：Wyeth LLC

  公开号：US07713994B2

  公开（公告）日：2010-05-11

  This invention provides compounds of Formula (I), having the structure where G1, G2, G3, G4, A1, A2, Y1, Y2, L1, Z, e and f are defined herein, or a pharmaceutically acceptable salt thereof, which are useful for treating or preventing cancer.

  这项发明提供了式（I）的化合物，其结构为G1，G2，G3，G4，A1，A2，Y1，Y2，L1，Z，e和f在此定义，或其药学上可接受的盐，用于治疗或预防癌症。
• SUBSTITUTED ISOQUINOLINE-1,3(2H,4H)-DIONES, 1-THIOXO-1,4-DIHYDRO-2H-ISOQUINOLINE-3-ONES AND 1,4-DIHYDRO-3(2H)-ISOQUINOLONES AND USE THEREOF AS KINASE INHIBITORS
  申请人：Wyeth

  公开号：EP1963273A2

  公开（公告）日：2008-09-03
• US3982946A
  申请人：——

  公开号：US3982946A

  公开（公告）日：1976-09-28
• US4124393A
  申请人：——

  公开号：US4124393A

  公开（公告）日：1978-11-07