(3-氯苯基)(4-氟苯基)甲酮 | 2192-35-0

• 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: (3-氯苯基)(4-氟苯基)甲酮
• 英文名称: 3-chloro-4'-fluorobenzophenone
• 英文别名: p-Fluor-m'-chlorbenzophenon；4-Fluor-3'-chlor-benzophenon；(3-chlorophenyl)(4-fluorophenyl)-methanone；(3-chlorophenyl)-(4-fluorophenyl)methanone
• CAS: 2192-35-0
• 化学式: C₁₃H₈ClFO
• 分子量: 234.657
• InChiKey: KHVJTJNBKASBJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  16
• 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：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  (3-氯苯基)(4-氟苯基)甲酮 在 sodium tetrahydroborate 、 氯化亚砜 作用下， 生成 1-Chloro-3-[chloro-(4-fluorophenyl)methyl]benzene
  参考文献：
  名称：

  CoMFA Study of Novel Phenyl Ring-Substituted 3α-(Diphenylmethoxy)tropane Analogues at the Dopamine Transporter

  摘要：

  A series of phenyl ring-substituted analogues of 3 alpha-(diphenylmethoxy)tropane (benztropine) has been prepared as novel probes for the dopamine transporter. Cross-validated comparative molecular field analysis (CoMFA) models of the binding domain on the dopamine transporter were constructed using 37 geometry-optimized structures of these compounds and their corresponding binding affinities (Ki values) for the displacement of [H-3]WIN 35,428 or potency of [H-3]dopamine uptake inhibition (IC50 values) in rat caudate putamen tissue. The most predictive model (q(2) = 0.78) correlated the steric component of CoMFA to the dependent variable of [H-3]WIN 35,428 binding affinities. A novel series of seven phenyl ring-substituted analogues of 3a-(diphenylmethoxy)tropane was prepared, and our best molecular model was used to accurately predict their binding affinities. This study is the first to provide a CoMFA model for this class of dopamine uptake inhibitors. This model represents an advancement in the design of novel dopamine transporter ligands, based on 3a-(diphenylmethoxy)tropane, and further substantiates structure-activity relationships that have previously been proposed for this class of compounds. This CoMFA model can now be used to predict the binding affinities of novel 3a-(diphenylmethoxy)tropane analogues at the dopamine transporter and will be useful in the design of molecular probes within this class of dopamine uptake inhibitors.

  DOI：

  10.1021/jm980701v

文献信息

• Lithiation of 2-Aryl-2-(chloroaryl)-1,3-dioxolanes and Its Application in the Synthesis of Newortho-Functionalized Benzophenone Derivatives
  作者：Gyula Lukács、Márta Porcs-Makkay、Gyula Simig

  DOI：10.1002/ejoc.200400335

  日期：2004.10

  2-Aryl-2-(chloroaryl)-1,3-dioxolanes 4 were lithiated ortho to the ketal group of the chloroaryl ring by treatment with butyllithium in THF between −78 and 0 °C. The site selectivity of some of the deprotonation reactions was rationalized by the long-range effect of the 4-chloro substituent. The lithio species thus generated were treated with various electrophiles to give ortho-functionalized benzophenone

  2-芳基-2-(氯芳基)-1,3-二氧戊环 4 通过在-78 和 0 °C 之间的 THF 中用丁基锂处理，在氯芳基环的缩酮基团的邻位锂化。一些去质子化反应的位点选择性通过 4-氯取代基的长程效应合理化。用各种亲电试剂处理由此产生的锂硫物质，得到邻位官能化的二苯甲酮衍生物。在 2-(4-氯苯基)-2-(4-氟苯基)-1,3-二氧戊环 (4s) 的锂化过程中观察到芳环之间的分子内竞争。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
• NOUVEAUX DERIVES DIARYLMETHYLIDENE FURANIQUES, LEURS PROCEDES DE PREPARATION ET LEURS UTILISATIONS EN THERAPEUTIQUE
  申请人：LABORATOIRES UPSA

  公开号：EP0891345A1

  公开（公告）日：1999-01-20
• Membrane-electrode assembly for solid polymer electrolyte fuel cell
  申请人：Kanaoka Nagayuki

  公开号：US20060280991A1

  公开（公告）日：2006-12-14

  A membrane-electrode assembly having superior hot water resistance has a membrane containing an aromatic polymer having a repeating unit expressed by general formula (1): in which A represents independently either —CO— or —SO 2 —; B represents independently an oxygen atom or sulfur atom; R 1 to R 8 , which may be identical or different from each other, represent a hydrogen atom, fluorine atom, alkyl group, phenyl group or nitrile group; R 9 to R 24 , which may be identical or different from each other, represent a hydrogen atom, alkyl group or phenyl group; and ‘a’ represents an integer of 0 to 4.
• US7816053B2
  申请人：——

  公开号：US7816053B2

  公开（公告）日：2010-10-19
• [EN] NOVEL FURAN DIARYLMETHYLIDENE DERIVATIVES, METHOD FOR THEIR PREPARATION AND THERAPEUTICAL USES THEREOF<br/>[FR] NOUVEAUX DERIVES DIARYLMETHYLIDENE FURANIQUES, LEURS PROCEDES DE PREPARATION ET LEURS UTILISATIONS EN THERAPEUTIQUE
  申请人：LABORATOIRES UPSA

  公开号：WO1997037984A1

  公开（公告）日：1997-10-16

  (EN) Furan diarylmethylidene derivatives of formula (I) and the therapeutical use thereof, particularly as anti-inflammatory and antalgic medicaments are disclosed.(FR) La présente invention concerne les dérivés diarylméthylidène furaniques de formule (I) et leur utilisation en thérapeutique notamment comme médicaments à propriétés anti-inflammatoires et antalgiques.