4-苯基-5-(三氟甲基)噻吩-2-羧酸乙酯 | 167279-18-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 4-苯基-5-(三氟甲基)噻吩-2-羧酸乙酯
• 英文名称: ethyl (4-phenyl-5-trifluoromethyl)thiophene-2-carboxylate
• 英文别名: ethyl 5-(trifluoromethyl)-4-phenylthiophene-2-carboxylate；4-phenyl-5-trifluoromethyl-thiophene-2-carboxylic acid ethyl ester；ethyl 5-trifluoromethyl-4-phenyl-thiophene-2-carboxylate；Ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• CAS: 167279-18-7
• 化学式: C₁₄H₁₁F₃O₂S
• 分子量: 300.301
• InChiKey: JXIKQBGRJBKOKT-UHFFFAOYSA-N

物化性质

• 沸点：
  361.0±42.0 °C(Predicted)
• 密度：
  1.293±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  54.5
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  4-苯基-5-(三氟甲基)噻吩-2-羧酸乙酯 在 sodium hydroxide 、 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 1.5h， 生成 4-苯基-5-(三氟甲基)-2-噻吩羧酸酰氯
  参考文献：
  名称：

  A Rational Utilization of High-Throughput Screening Affords Selective, Orally Bioavailable 1-Benzyl-3-carboxyazetidine Sphingosine-1-phosphate-1 Receptor Agonists

  摘要：

  Moderately potent, selective SIP, receptor agonists identified from high-throughput screening have been adapted into lipophilic tails for a class of orally bioavailable amino acid-based S1P(1) agonists represented by 7. Many of the new compounds are potent S1P(1) agonists that select against the S1P(2), S1P(3), and S1P(4) (although not S1P(5)) receptor subtypes. Analogues 18 and 24 are highly orally bioavailable and possess excellent pharmacokinetic profiles in the rat, dog, and rhesus monkey.

  DOI：

  10.1021/jm0492507
• 作为产物：
  描述：

  1,1,1-三氟-3-苯基丙酮 在 sodium hydride 、 三氯氧磷 作用下， 以 四氢呋喃 为溶剂， 反应 40.0h， 生成 4-苯基-5-(三氟甲基)噻吩-2-羧酸乙酯
  参考文献：
  名称：

  A Rational Utilization of High-Throughput Screening Affords Selective, Orally Bioavailable 1-Benzyl-3-carboxyazetidine Sphingosine-1-phosphate-1 Receptor Agonists

  摘要：

  Moderately potent, selective SIP, receptor agonists identified from high-throughput screening have been adapted into lipophilic tails for a class of orally bioavailable amino acid-based S1P(1) agonists represented by 7. Many of the new compounds are potent S1P(1) agonists that select against the S1P(2), S1P(3), and S1P(4) (although not S1P(5)) receptor subtypes. Analogues 18 and 24 are highly orally bioavailable and possess excellent pharmacokinetic profiles in the rat, dog, and rhesus monkey.

  DOI：

  10.1021/jm0492507

文献信息

• Microbicidal agents based on thiophene-2-carboxylic acid derivatives
  申请人：Bayer Aktiengesellschaft

  公开号：US06013664A1

  公开（公告）日：2000-01-11

  Novel microbicidal compositions based on thiophene-2-carboxylic acid derivatives, some of which are known, of the formula in which R.sup.1, R.sup.2 and n have the meanings given in the description, and the use of these substances for controlling undesired microorganisms. Novel thiophene-2-carboxylic acid derivatives of the formula ##STR1## in which R.sup.1, R.sup.2 and p have the meanings given in the description, and a process for the preparation of the substances of the formula (I-a).

  基于噻吩-2-羧酸衍生物的新型杀菌组合物，其中一些是已知的，其化学式中R.sup.1，R.sup.2和n的含义如描述中所示，并且利用这些物质来控制不良微生物。化学式为##STR1##其中R.sup.1，R.sup.2和p的含义如描述中所示的新型噻吩-2-羧酸衍生物，以及制备式（I-a）物质的方法。
• [EN] EDG RECEPTOR AGONISTS<br/>[FR] AGONISTES DU RECEPTEUR EDG
  申请人：MERCK & CO INC

  公开号：WO2003062252A1

  公开（公告）日：2003-07-31

  The present invention encompasses compounds of Formula I: as well as the pharmaceutically acceptable salts and hydrates thereof. The compounds are useful for treating immune mediated diseases and conditions, such as bone marrow, organ and tissue transplant rejection. Pharmaceutical compositions and methods of use are included.

  本发明涵盖式I的化合物：以及其药学上可接受的盐和水合物。该化合物可用于治疗免疫介导的疾病和病状，例如骨髓、器官和组织移植排斥。还包括制药组合物和使用方法。
• 1-(Amino)indanes and (1,2-dihydro-3-amino)-benzofurans, benzothiophenes and indoles as edg receptor agonists
  申请人：Doherty A. George

  公开号：US20060161005A1

  公开（公告）日：2006-07-20

  The present invention encompasses compounds of Formula (I): as well as the pharmaceutically acceptable salts and hydrates thereof. The compounds are useful for treating immune mediated diseases and conditions, such as bone marrow, organ and tissue transplant rejection. Pharmaceutical compositions and methods of use are included.

  本发明涵盖以下式子(I)的化合物：以及其药学上可接受的盐和水合物。这些化合物可用于治疗免疫介导的疾病和病况，如骨髓、器官和组织移植排斥。还包括药物组成物和使用方法。
• N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as edg receptor agonists
  申请人：Doherty A. George

  公开号：US20050020837A1

  公开（公告）日：2005-01-27

  The present invention encompasses compounds of Formula (I) as well as the pharmaceutically acceptable salts and hydrates thereof. The compounds are useful for treating immune mediated diseases and conditions, such as bone marrow, organ and tissue transplant rejection. Pharmaceutical compositions and methods of use are included.

  本发明涵盖公式（I）的化合物以及其药学上可接受的盐和水合物。该化合物可用于治疗免疫介导的疾病和病况，如骨髓、器官和组织移植排斥反应。包括药物组合物和使用方法。
• Edg receptor agonists
  申请人：Bugianesi L. Robert

  公开号：US20050033055A1

  公开（公告）日：2005-02-10

  The present invention encompasses compounds of Formula 1: as well as the pharmaceutically acceptable salts and hydrates thereof. The compounds are useful for treating immune mediated diseases and conditions, such as bone marrow, organ and tissue transplant rejection. Pharmaceutical compositions and methods of use are included.

  本发明涵盖公式1的化合物，以及其药学上可接受的盐和水合物。这些化合物可用于治疗免疫介导的疾病和病况，例如骨髓、器官和组织移植排斥。还包括制药组合物和使用方法。