4-氯-2-氟-5-甲基苯乙酮 | 177211-26-6

• 物质功能分类: 有机原料 - 酮类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氯-2-氟-5-甲基苯乙酮
• 中文别名: 5'-氯-2'-氟-4'-甲基苯乙酮；2-氟-4-氯-5-甲基苯乙酮
• 英文名称: 1-(4-chloro-2-fluoro-5-methylphenyl [ring-14C(U)])-ethanone
• 英文别名: 1-(4-chloro-2-fluoro-5-methylphenyl)ethanone；4-Chloro-2-fluoro-5-methylacetophenone；1-(4-chloro-2-fluoro-5-methylphenyl)-1-ethanone
• CAS: 177211-26-6
• 化学式: C₉H₈ClFO
• mdl: MFCD00236601
• 分子量: 186.613
• InChiKey: NOYPJFRXHUSDQL-UHFFFAOYSA-N

物化性质

• 沸点：
  258.4±35.0 °C(Predicted)
• 密度：
  1.216±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2914700090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312+P330,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H332,H335

反应信息

• 作为反应物：
  描述：

  4-氯-2-氟-5-甲基苯乙酮 在 sodium hypochlorite 、 盐酸 、 水 作用下， 反应 19.0h， 生成 4-chloro-2-fluoro-5-methylbenzoic acid
  参考文献：
  名称：

  AMINO ACID COMPOUNDS

  摘要：

  提供一种新型化合物，它们是S1P1受体激动剂，并通过在次级淋巴组织中诱导淋巴细胞滞留而表现出免疫抑制活性。此外，提供一种包含这些化合物作为有效成分的药物制剂，特别是提供用于自身免疫疾病等疾病的治疗和/或预防药物。提供以下Formula (1)所代表的氨基酸化合物。

  公开号：

  US20090298894A1
• 作为产物：
  描述：

  2-氯-4-氟甲苯 、 乙酰氯 在 aluminum (III) chloride 作用下， 反应 72.0h， 生成 4-氯-2-氟-5-甲基苯乙酮
  参考文献：
  名称：

  [EN] ACYLATED PIPERAZINE DERIVATIVES AS MELANOCORTIN-4 RECEPTOR AGONISTS
  [FR] DERIVES DE PIPERAZINE ACYLES UTILISES COMME AGONISTES DES RECEPTEURS DE LA MELANOCORTINE 4

  摘要：

  某些新颖的N-酰化哌嗪衍生物是人类黑素皮质素受体的激动剂，特别是人类黑素皮质素-4受体（MC-4R）的选择性激动剂。因此，它们对于治疗、控制或预防对MC-4R激活敏感的疾病和疾病是有用的，例如肥胖症、糖尿病、性功能障碍，包括勃起功能障碍和女性性功能障碍。

  公开号：

  WO2004078716A1

文献信息

• Biaryl Benzylamine Derivatives
  申请人：Angst Daniela

  公开号：US20100168079A1

  公开（公告）日：2010-07-01

  The present invention relates to biaryl-benzylamine compounds, to processes for their production, to their use as pharmaceuticals and to pharmaceutical compositions comprising them.

  本发明涉及双芳基-苄基胺化合物，其生产方法，作为药物的应用，以及包含它们的药物组合物。
• Substituted 3-phenylisoxazolines
  申请人：BASF Aktiengesellschaft

  公开号：US06150303A1

  公开（公告）日：2000-11-21

  Substituted 3-phenylisoxazolines I, and their salts and enol ethers, are described as herbicides ##STR1## where X.dbd.--O--, --S--, --N(R.sup.9)--; R.sup.1 .dbd.CN, C.sub.1 -C.sub.4 -alkyl, C.sub.1 -C.sub.4 -haloalkyl, C.sub.1 -C.sub.4 -haloalkoxy, C.sub.1 -C.sub.4 -alkylsulfonyl; R.sup.2 .dbd.H or unsubstituted or substituted C.sub.1 -C.sub.6 -alkyl, (C.sub.1 -C.sub.6 -alkyl)carbonyl, C.sub.1 -C.sub.6 -alkylsulfonyl, C.sub.2 -C.sub.6 -alkenyl, (C.sub.2 -C.sub.6 -alkenyl)carbonyl, C.sub.2 -C.sub.6 -alkynyl, (C.sub.2 -C.sub.6 -alkynyl)carbonyl; R.sup.3 .dbd.H, halogen; R.sup.4 .dbd.CN, halogen, C.sub.1 -C.sub.3 -haloalkyl; R.sup.5 .dbd.H, CN, halogen, C.sub.1 -C.sub.3 -haloalkyl; R.sup.6 .dbd.H, CN, halogen, C.sub.1 -C.sub.3 -haloalkyl or unsubstituted or substituted C.sub.1 -C.sub.6 -alkoxy; R.sup.7 .dbd.CN, halogen; R.sup.8 in position .alpha., R.sup.7 in this case being in position .beta., or in position .beta., R.sup.7 in this case being in position .alpha., is 1) H, OH, SH, CN, NO.sub.2, halogen, C.sub.1 -C.sub.6 -alkyl, C.sub.1 -C.sub.6 -haloalkyl, C.sub.1 -C.sub.6 -haloalkoxy, C.sub.1 -C.sub.6 -haloalkylthio, C.sub.1 -C.sub.6 -alkylthio-(C.sub.1 -C.sub.6 -alkyl)carbonyl, (C.sub.1 -C.sub.6 -alkyl)iminooxycarbonyl, C.sub.1 -C.sub.6 -alkoxy-C.sub.1 -C.sub.6 -alkyl, C.sub.1 -C.sub.6 -alkoxyamino-C.sub.1 -C.sub.6 -alkyl, C.sub.1 -C.sub.6 -alkoxy-C.sub.1 -C.sub.6 -alkylamino-C.sub.1 -C.sub.6 -alkyl, 2) unsubstituted or substituted C.sub.1 -C.sub.6 -alkoxy, C.sub.1 -C.sub.6 -alkylthio, C.sub.3 -C.sub.6 -cycloalkoxy, C.sub.3 -C.sub.6 -cycloalkylthio, C.sub.2 -C.sub.6 -alkenyloxy, C.sub.2 -C.sub.6 -alkenylthio, C.sub.2 -C.sub.6 -alkynyloxy, C.sub.2 -C.sub.6 -alkynylthio, (C.sub.1 -C.sub.6 -alkyl)carbonyloxy, (C.sub.1 -C.sub.6 -alkyl)carbonylthio, (C.sub.1 -C.sub.6 -alkoxy)carboxyloxy, (C.sub.2 -C.sub.6 -alkenyl)carbonyloxy, (C.sub.2 -C.sub.6 -alkenyl)carbonylthio, (C.sub.2 -C.sub.6 -alkynyl)carbonyloxy, (C.sub.2 -C.sub.6 -alkynyl)carbonylthio, C.sub.1 -C.sub.6 -alkylsulfonyloxy or C.sub.1 -C.sub.6 -alkylsulfonyl, 3) 29 further radicals; R.sup.9 .dbd.H, C.sub.1 -C.sub.6 -alkyl, C.sub.3 -C.sub.6 -cycloalkyl, C.sub.3 -C.sub.6 -alkenyl, C.sub.3 -C.sub.6 -alkynyl, C.sub.1 -C.sub.6 -alkoxy-C.sub.1 -C.sub.6 -alkyl, (C.sub.1 -C.sub.6 -alkoxy)carbonyl-C.sub.1 -C.sub.6 -alkyl, (C.sub.3 -C.sub.6 -alkenyloxy)carbonyl-C.sub.1 -C.sub.6 -alkyl, unsubstituted or substituted phenyl or phenyl-C.sub.1 -C.sub.6 -alkyl.

  本文介绍了3-苯基异噁唑烷酮I及其盐和烯醇醚，作为除草剂。其中，X为-O-，-S-，-N（R9）-；R1为CN，C1-C4烷基，C1-C4卤代烷基，C1-C4卤代烷氧基，C1-C4烷基磺酰基；R2为H或未取代或取代的C1-C6烷基，（C1-C6烷基）羰基，C1-C6烷基磺酰基，C2-C6烯基，（C2-C6烯基）羰基，C2-C6炔基，（C2-C6炔基）羰基；R3为H，卤素；R4为CN，卤素，C1-C3卤代烷基；R5为H，CN，卤素，C1-C3卤代烷基；R6为H，CN，卤素，C1-C3卤代烷基或未取代或取代的C1-C6烷氧基；R7为CN，卤素；R8在α位，此时R7在β位，或在β位，此时R7在α位，为1）H，OH，SH，CN，NO2，卤素，C1-C6烷基，C1-C6卤代烷基，C1-C6卤代烷氧基，C1-C6卤代烷基硫基，C1-C6烷基硫酰基，（C1-C6烷基）亚氨基羰基，C1-C6烷氧基-C1-C6烷基，C1-C6烷氧基氨基-C1-C6烷基，C1-C6烷氧基-C1-C6烷基氨基-C1-C6烷基，2）未取代或取代的C1-C6烷氧基，C1-C6烷基硫基，C3-C6环烷氧基，C3-C6环烷基硫基，C2-C6烯氧基，C2-C6烯基硫基，C2-C6炔氧基，C2-C6炔基硫基，（C1-C6烷基）羰基氧基，（C1-C6烷基）羰基硫基，（C1-C6烷氧基）羧酸氧基，（C2-C6烯基）羰基氧基，（C2-C6烯基）羰基硫基，（C2-C6炔基）羰基氧基，（C2-C6炔基）羰基硫基，C1-C6烷基磺酰酸氧基或C1-C6烷基磺酰基，3）另外29种基团；R9为H，C1-C6烷基，C3-C6环烷基，C3-C6烯基，C3-C6炔基，C1-C6烷氧基-C1-C6烷基，（C1-C6烷氧基）羰基-C1-C6烷基，（C3-C6烯氧基）羰基-C1-C6烷基，未取代或取代的苯基或苯基-C1-C6烷基。
• 2-Aminooxazolines as TAAR1 ligands
  申请人：Galley Guido

  公开号：US20080261920A1

  公开（公告）日：2008-10-23

  The invention relates to compounds of formula I wherein X, Y, R 1 , R 2 , and n are as defined herein or to a pharmaceutically suitable acid addition salt thereof. The invention also relates to pharmaceutical compositions containing such compounds and methods for the treatment of diseases related to the biological function of the trace amine associated receptors, which diseases include depression, anxiety disorders, bipolar disorder, attention deficit hyperactivity disorder, stress-related disorders, psychotic disorders, schizophrenia, neurological diseases, Parkinson's disease, neurodegenerative disorders, Alzheimer's disease, epilepsy, migraine, substance abuse and metabolic disorders, eating disorders, diabetes, diabetic complications, obesity, dyslipidemia, disorders of energy consumption and assimilation, disorders and malfunction of body temperature homeostasis, disorders of sleep and circadian rhythm, and cardiovascular disorders.

  本发明涉及化合物I的公式，其中X，Y，R1，R2和n如本文所定义，或其药学上适宜的酸加盐。本发明还涉及含有这种化合物的制药组合物和治疗与微量胺相关受体的生物学功能相关的疾病的方法，这些疾病包括抑郁症、焦虑症、双相情感障碍、注意力缺陷多动障碍、压力相关障碍、精神障碍、精神分裂症、神经系统疾病、帕金森病、神经退行性疾病、阿尔茨海默病、癫痫、偏头痛、物质滥用和代谢性疾病、进食障碍、糖尿病、糖尿病并发症、肥胖症、血脂异常、能量消耗和吸收障碍、体温稳态障碍和功能障碍、睡眠和昼夜节律障碍以及心血管疾病。
• 2-AMINOOXAZOLINES AS TAAR1 LIGANDS
  申请人：Galley Guido

  公开号：US20100120864A1

  公开（公告）日：2010-05-13

  The invention relates to compounds of formula I wherein X, Y, R 1 , R 2 , and n are as defined herein or to a pharmaceutically suitable acid addition salt thereof. The invention also relates to pharmaceutical compositions containing such compounds and methods for the treatment of diseases related to the biological function of the trace amine associated receptors, which diseases include depression, anxiety disorders, bipolar disorder, attention deficit hyperactivity disorder, stress-related disorders, psychotic disorders, schizophrenia, neurological diseases, Parkinson's disease, neurodegenerative disorders, Alzheimer's disease, epilepsy, migraine, substance abuse and metabolic disorders, eating disorders, diabetes, diabetic complications, obesity, dyslipidemia, disorders of energy consumption and assimilation, disorders and malfunction of body temperature homeostasis, disorders of sleep and circadian rhythm, and cardiovascular disorders.

  本发明涉及式I的化合物，其中X，Y，R1，R2和n如本文所定义，或其药学适宜的酸加盐。本发明还涉及含有此类化合物的制药组合物，以及用于治疗与微量胺相关受体的生物学功能相关的疾病的方法，这些疾病包括抑郁症，焦虑症，双相情感障碍，注意力缺陷多动障碍，应激相关障碍，精神疾病，精神分裂症，神经疾病，帕金森病，神经退行性疾病，阿尔茨海默病，癫痫，偏头痛，物质滥用和代谢性疾病，进食障碍，糖尿病，糖尿病并发症，肥胖症，血脂异常，能量消耗和吸收障碍，体温稳态障碍和功能障碍，睡眠和生物钟节律障碍以及心血管疾病。
• Anti-Viral Compounds
  申请人：AbbVie Inc.

  公开号：US20150087618A1

  公开（公告）日：2015-03-26

  Compounds effective in inhibiting replication of Hepatitis C virus (“HCV”) are described. This invention also relates to processes of making such compounds, compositions comprising such compounds, and methods of using such compounds to treat HCV infection.

  本发明描述了可有效抑制丙型肝炎病毒（“HCV”）复制的化合物。本发明还涉及制备此类化合物的过程，包含此类化合物的组合物，以及使用此类化合物治疗HCV感染的方法。