1-(4-(tert-butyl)phenyl)-5-chloropentan-1-one | 58012-89-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-(tert-butyl)phenyl)-5-chloropentan-1-one
• 英文别名: 5-chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-pentanone；4'-tert-butyl-5-chlorovalerophenone；1-(4-tert-butylphenyl)-5-chloropentan-1-one
• CAS: 58012-89-8
• 化学式: C₁₅H₂₁ClO
• 分子量: 252.784
• InChiKey: ACGPSCQGAFXPCH-UHFFFAOYSA-N

物化性质

• 沸点：
  364.5±35.0 °C(Predicted)
• 密度：
  1.016±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,4-二甲基氨基硫脲 、 1-(4-(tert-butyl)phenyl)-5-chloropentan-1-one 以 异丙醇 为溶剂， 反应 60.0h， 以77%的产率得到hexahydro-1,3-dimethyl-8a-<4-(1,1-dimethylethyl)phenyl><1,2,4>triazolo<1,5-a>pyridine-2(3H)-thione
  参考文献：
  名称：

  Kane, John M.; Stewart, Kenneth T., Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 1471 - 1474

  摘要：

  DOI：

文献信息

• METHODS AND COMPOSITIONS FOR TREATING INFECTION
  申请人：UNIVERSITY OF ROCHESTER

  公开号：US20150238473A1

  公开（公告）日：2015-08-27

  Provided herein are compositions and methods for treating or preventing infection.

  本文提供了用于治疗或预防感染的组合物和方法。
• Piperidine derivatives
  申请人：Richardson-Merrell Inc.

  公开号：US03946022A1

  公开（公告）日：1976-03-23

  Compounds of the following general formula are useful as antihistamine agents, antiallergy agents and bronchodilators: ##SPC1## Wherein R represents hydrogen or hydroxy; R.sup.1 represents hydrogen; or R and R.sup.1 taken together form a second bond between the carbon atoms bearing R and R.sup.1 ; n is the integer 4 or 5; Y represents ##EQU1## or ##EQU2## Z represents phenyl or a substituted phenyl ring wherein the substituent on the substituted phenyl ring is attached at the ortho, meta, or para position of the phenyl ring and is selected from halogen, a straight or branched alkyl group of from 1 to 6 carbon atoms, alkoxy of from 1 to 6 carbon atoms, cycloalkyl of from 3 to 6 carbon atoms, di(lower)alkylamino, or a saturated monocyclic heterocyclic group selected from pyrrolidino, piperidino, morpholino or N-(lower)alkyl-piperazino; and pharmaceutically acceptable acid addition salts and individual optical isomers.

  以下通式的化合物可用作抗组胺剂、抗过敏剂和支气管扩张剂：##SPC1## 其中，R代表氢或羟基；R.sup.1代表氢；或R和R.sup.1结合形成连接R和R.sup.1所在碳原子之间的第二个键；n为整数4或5；Y代表##EQU1##或##EQU2##；Z代表苯基或取代苯环，其中取代基连接在苯环的邻、间或对位，选自卤素、1至6个碳原子的直链或支链烷基、1至6个碳原子的烷氧基、3至6个碳原子的环烷基、二（低）烷基氨基或选自吡咯烷基、哌啶基、吗啉基或N-(低)烷基哌嗪基的饱和单环杂环基；以及药学上可接受的酸加盐和单一光学异构体。
• Dibenzo-cycloheptenyl, -cycloheptyl and -oxepinyl amines having antihistaminic properties
  申请人：FISONS CORPORATION

  公开号：EP0347123A2

  公开（公告）日：1989-12-20

  There are provided compounds of formula I: wherein: X represents -CH₂O-, -CH₂CH₂- or -CH=CH-; either A represents -OH and B represents hydrogen, or A and B taken together form a second bond between the carbons to which they are attached; either C represents hydrogen and D represents C1 to 6 alkyl, or C and D form a saturated two carbon chain. Y represents -CH₂-, -C(=O)-, -CH(OH)-, -S-, -NH-, -0-, or -NHCH₂CH₂-; R represents C1 to 6 alkyl, -C(CH₃)₂CH₂OH, -C(CH₃)₂CO₂H, -C(CH₃)₂COOR′; and may be at the 2, 3 or 4 position of the benzene ring relative to the rest of the molecule, R′ represents C1 to 6 alkyl and n represents an integer between 3 and 6.

  提供了式 I 的化合物： 其中 X代表-CH₂O-、-CH₂CH₂-或-CH=CH-； A 代表-OH，B 代表氢，或 A 和 B 一起在它们所连接的碳之间形成第二键； C 代表氢，D 代表 C1 至 6 烷基，或者 C 和 D 形成一条饱和的双碳链。 Y 代表-CH₂-、-C(=O)-、-CH(OH)-、-S-、-NH-、-0-或-NHCH₂CH₂-； R 代表 C1 至 6 烷基、-C(CH₃)₂CH₂OH、-C(CH₃)₂CO₂H、-C(CH₃)₂COOR′；可位于苯环相对于分子其余部分的 2、3 或 4 位置、 R′ 代表 C1 至 6 烷基 n 代表 3 至 6 之间的整数。
• Methods and compositions for treating infection
  申请人：UNIVERSITY OF ROCHESTER

  公开号：US10004701B2

  公开（公告）日：2018-06-26

  Provided herein are compositions and methods for treating or preventing infection.

  本文提供了用于治疗或预防感染的组合物和方法。
• Repurposing the Antihistamine Terfenadine for Antimicrobial Activity against <i>Staphylococcus aureus</i>
  作者：Jessamyn I. Perlmutter、Lauren T. Forbes、Damian J. Krysan、Katherine Ebsworth-Mojica、Jennifer M. Colquhoun、Jenna L. Wang、Paul M. Dunman、Daniel P. Flaherty

  DOI：10.1021/jm5010682

  日期：2014.10.23

  Staphylococcus aureus is a rapidly growing health threat in the U.S., with resistance to several commonly prescribed treatments. A high-throughput screen identified the antihistamine terfenadine to possess, previously unreported, antimicrobial activity against S. aureus and other Gram-positive bacteria. In an effort to repurpose this drug, structure-activity relationship studies yielded 84 terfenadine-based analogues with several modifications providing increased activity versus S. aureus and other bacterial pathogens, including Mycobacterium tuberculosis. Mechanism of action studies revealed these compounds to exert their antibacterial effects, at least in part, through inhibition of the bacterial type II topoisomerases. This scaffold suffers from hERG liabilities which were not remedied through this round of optimization; however, given the overall improvement in activity of the set, terfenadine-based analogues provide a novel structural class of antimicrobial compounds with potential for further characterization as part of the continuing process to meet the current need for new antibiotics.