4-(3-氯苯基)苯胺盐酸盐 | 811842-60-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(3-氯苯基)苯胺盐酸盐
• 英文名称: 3'-chlorobiphenyl-4-amine hydrochloride
• 英文别名: 4-amino-3'-chlorobiphenyl hydrochloride；3'-Chloro-[1,1'-biphenyl]-4-amine hydrochloride；4-(3-chlorophenyl)aniline;hydrochloride
• CAS: 811842-60-1
• 化学式: C₁₂H₁₀ClN*ClH
• 分子量: 240.132
• InChiKey: WWGPJDCVGOVAOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.01
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 海关编码：
  2921499090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

反应信息

• 作为反应物：
  描述：

  4-(3-氯苯基)苯胺盐酸盐 、 异硫氰酸3-氯苯甲酰酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 3-chloro-N-(3'-chlorobiphenyl-4-ylcarbamothioyl)benzamide
  参考文献：
  名称：

  [EN] F1F0-ATPASE INHIBITORS AND RELATED METHODS
  [FR] INHIBITEUR DE F1F0-ATPASE ET PROCÉDÉS ASSOCIÉS

  摘要：

  公开号：

  WO2009036175A3
• 作为产物：
  描述：

  (3-氯二苯-4-基)胺.HCL 在 盐酸 作用下， 以 乙醚 为溶剂， 以0.35 g的产率得到4-(3-氯苯基)苯胺盐酸盐
  参考文献：
  名称：

  Rationally Designing Safer Anilines: The Challenging Case of 4-Aminobiphenyls

  摘要：

  We describe how we have been able to design 4-aminobiphenyls that are nonmutagenic (inactive in the Ames test). No such 4-aminobiphenyls were known to us, but insights provided by quantum mechanical calculations have permitted us to design and synthesize some examples. Importantly, the quantum mechanical calculations could be combined with predictions of other properties of the compounds that contained the 4-aminobiphenyls so that these remained druglike. Having found compounds that are not active, the calculations can provide insight into which factors (electronic and conformational in this case) are important. The calculations provided SAR-like information that was able guide the design of further examples of 4-aminobiphenyls that are not active in the Ames test.

  DOI：

  10.1021/jm3001295

文献信息

• F1F0-ATPASE INHIBITORS AND RELATED METHODS
  申请人：The Regents of the University of Michigan

  公开号：EP2200977B1

  公开（公告）日：2016-11-09
• F1F0-ATPase Inhibitors and Related Methods
  申请人：Glick Gary D.

  公开号：US20100222400A1

  公开（公告）日：2010-09-02

  The present invention relates to a family of guanidine-based F1F0-ATPase inhibitors, e.g., mitochondrial F1F0-ATPase inhibitors, methods for their discovery, and their use as therapeutic agents for treating certain disorders.
• US8324258B2
  申请人：——

  公开号：US8324258B2

  公开（公告）日：2012-12-04
• Rationally Designing Safer Anilines: The Challenging Case of 4-Aminobiphenyls
  作者：Alan M. Birch、Sam Groombridge、Robert Law、Andrew G. Leach、Christine D. Mee、Carolin Schramm

  DOI：10.1021/jm3001295

  日期：2012.4.26

  We describe how we have been able to design 4-aminobiphenyls that are nonmutagenic (inactive in the Ames test). No such 4-aminobiphenyls were known to us, but insights provided by quantum mechanical calculations have permitted us to design and synthesize some examples. Importantly, the quantum mechanical calculations could be combined with predictions of other properties of the compounds that contained the 4-aminobiphenyls so that these remained druglike. Having found compounds that are not active, the calculations can provide insight into which factors (electronic and conformational in this case) are important. The calculations provided SAR-like information that was able guide the design of further examples of 4-aminobiphenyls that are not active in the Ames test.
• [EN] F1F0-ATPASE INHIBITORS AND RELATED METHODS<br/>[FR] INHIBITEUR DE F1F0-ATPASE ET PROCÉDÉS ASSOCIÉS
  申请人：UNIV MICHIGAN

  公开号：WO2009036175A3

  公开（公告）日：2009-05-07