2-乙酰基-3-三氟甲基吡啶 | 749257-78-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-乙酰基-3-三氟甲基吡啶
• 英文名称: 1-[3-(trifluoromethyl)pyridin-2-yl]ethane-1-one
• 英文别名: 1-(3-(trifluoromethyl)pyridin-2-yl)ethan-1-one；1-[3-(trifluoromethyl)-2-pyridyl]ethanone；2-acetyl-3-trifluoromethylpyridine；1-(3-trifluoromethyl-2-pyridinyl)ethanone；1-[3-(Trifluoromethyl)pyridin-2-yl]ethan-1-one；1-[3-(trifluoromethyl)pyridin-2-yl]ethanone
• CAS: 749257-78-1
• 化学式: C₈H₆F₃NO
• mdl: MFCD11044107
• 分子量: 189.137
• InChiKey: DOZJVJQXOFNIKJ-UHFFFAOYSA-N

物化性质

• 沸点：
  214.6±40.0 °C(Predicted)
• 密度：
  1.280±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  2-乙酰基-3-三氟甲基吡啶 在 吡啶 、 盐酸 、 ammonium acetate 、 水 作用下， 以 乙醇 为溶剂， 反应 128.0h， 生成 4-hydroxy-7-(3-trifluoromethyl-pyridin-2-yl)-1H-[1,8]naphthyridin-2-one
  参考文献：
  名称：

  [EN] SUBSTITUTED QUINOLIN-4-YLAMINE ANALOGUES
  [FR] ANALOGUES DE QUINOLINE-4-YLAMINE SUBSTITUEE

  摘要：

  公开号：

  WO2005007652A3
• 作为产物：
  描述：

  2-溴-3-三氟甲基吡啶 在 盐酸 、 四(三苯基膦)钯 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 6.0h， 生成 2-乙酰基-3-三氟甲基吡啶
  参考文献：
  名称：

  WO2020198466A5

  摘要：

  公开号：

  WO2020198466A5

文献信息

• [EN] SUBSTITUTED AMINO HETEROCYCLES AS VR-1 ANTAGONISTS FOR TREATING PAIN<br/>[FR] AMINO-HETEROCYCLES SUBSTITUES EN TANT QU'ANTAGONISTES DU VR-1 POUR TRAITER LA DOULEUR
  申请人：MERCK SHARP & DOHME

  公开号：WO2004074290A1

  公开（公告）日：2004-09-02

  The present invention provides compounds of formula I: in which: one of T1 and T4 is N and the other is C; T2 and T3 are independently N or C(CH2)nR2; X, Y and Z are independently N or C(CH2)nR3; R1 is Ar1 or R1 is C1-6alkyl optionally substituted with one or two groups Ar1; Ar1 is an optionally substituted cyclohexyl, piperidinyl, piperazinyl, morpholinyl, adamantyl, phenyl, naphthyl, a six-membered heteroaromatic ring containing one, two or three nitrogen atoms, a five-membered heteroaromatic ring containing one, two, three or four heteroatoms chosen from O, N and S, at most one O or S atom being present, or a nine- or ten-membered bicyclic heteroaromatic ring in which phenyl or a six-membered heteroaromatic ring as defined above is fused to a six-or five-membered heteroaromatic ring as defined above; Ar is an optionally substituted phenyl, a six-membered heteroaromatic ring containing one, two or three nitrogen atoms or a five-membered heteroaromatic ring containing one, two, three or four heteroatoms chosen from O, N and S, at most one heteroatom being O or S, Ar being optionally substituted by one, two or three groups chosen from halogen, CF3, OCF3, C1-6alkyl, C2-6alkenyl, C2-6alkynyl, nitro, cyano, isonitrile, hydroxy, C1-6alkoxy, C1-6alkylthio, -NR6R7, -CONR6R7, -COH, CO2H, C1-6alkoxycarbonyl, haloC1-6alkyl, hydroxyC1-6alkyl, aminoC1-6alkyl, C1-6alkylcarbonyl and a five-membered heteroaromatic ring containing one, two, three or four heteroatoms chosen from O, N and S, at most one heteroatom being O or S, optionally substituted by C1-6alkyl, halogen, amino, hydroxy or cyano; or a pharmaceutically acceptable salt thereof as a VR-1 ligand; pharmaceutical compositions comprising it; its use in therapy; use of it in the manufacture of a medicament to treat pain; and methods of treating subjects suffering from pain.

  本发明提供了式I的化合物：其中：T1和T4中的一个是N，另一个是C; T2和T3独立地是N或C（CH2）nR2; X，Y和Z独立地是N或C（CH2）nR3; R1是Ar1或R1是C1-6烷基，可选地取代一个或两个Ar1基团; Ar1是可选取代的环己基，哌啶基，哌嗪基，吗啉基，金刚烷基，苯基，萘基，一个六元杂环芳香环，其中含有一个，两个或三个氮原子，一个五元杂环芳香环，其中选择了一个，两个，三个或四个杂原子从O，N和S中选择，最多只有一个O或S原子存在，或一个九元或十元的双环杂芳香环，其中苯基或上述定义的六元杂环芳香环与上述定义的六元或五元杂环芳香环融合; Ar是可选取代的苯基，一个含有一个，两个或三个氮原子的六元杂环芳香环或一个含有一个，两个，三个或四个从O，N和S中选择的杂原子的五元杂环芳香环，最多只有一个杂原子是O或S，Ar可选地取代由卤素，CF3，OCF3，C1-6烷基，C2-6烯基，C2-6炔基，硝基，氰基，异腈基，羟基，C1-6烷氧基，C1-6烷基硫基，-NR6R7，-CONR6R7，-COH，CO2H，C1-6烷氧羰基，卤代C1-6烷基，羟基C1-6烷基，氨基C1-6烷基，C1-6烷基羰基和一个含有一个，两个，三个或四个从O，N和S中选择的杂原子的五元杂环芳香环，最多只有一个杂原子是O或S，可选地被C1-6烷基，卤素，氨基，羟基或氰基取代;或其药学上可接受的盐作为VR-1配体;包含它的制药组合物;其在治疗中的用途;将其用于制造治疗疼痛的药物;以及治疗患有疼痛的受试者的方法。
• Substituted (7-pyridyl-4-phenylamino-quinazolin-2-yl)-methanol analogues
  申请人：Bakthavatchalam Rajagopal

  公开号：US20050215575A1

  公开（公告）日：2005-09-29

  Substituted (7-pyridyl-4-phenylamino-quinazolin-2-yl)-methanol analogues are provided. Such compounds are ligands that may be used to modulate specific receptor activity in vivo or in vitro, and are particularly useful in the treatment of conditions associated with pathological receptor activation in humans, domesticated companion animals and livestock animals. Pharmaceutical compositions and methods for using them to treat such disorders are provided, as are methods for using such ligands for receptor localization studies.

  提供了(7-吡啶基-4-苯基氨基喹唑啉-2-基)-甲醇类似物。这些化合物是配体，可用于调节体内或体外特定受体的活性，并在治疗与人类、驯养伴侣动物和家畜动物中的病理性受体激活相关的疾病方面特别有用。提供了用于治疗这些疾病的药物组合物和使用它们的方法，以及用于受体定位研究的这种配体的方法。
• [EN] ARYLALKYLAMINO-SUBSTITUTED QUINAZOLINE ANALOGUES<br/>[FR] ANALOGUES QUINAZOLINE A SUBSTITUTION D'ARYLALKYLAMINO
  申请人：NEUROGEN CORP

  公开号：WO2005087227A1

  公开（公告）日：2005-09-22

  Arylalkylamino-substituted quinazoline analogues are provided, of the Formula wherein variables are as described herein. Such compounds are ligands that may be used to modulate specific receptor activity in vivo or in vitro, and are particularly useful in the treatment of conditions associated with pathological receptor activation in humans, domesticated companion animals and livestock animals. Pharmaceutical compositions and methods for using such compounds to treat such disorders are provided, as are methods for using such ligands for receptor localization studies.

  提供了芳基烷基氨基取代的喹唑啉类似物，其化学式如下，其中变量如本文所述。这些化合物是配体，可用于体内或体外调节特定受体活性，并在治疗人类、驯养伴侣动物和家畜动物中与病理性受体激活相关的疾病方面特别有用。提供了用于治疗这些疾病的药物组合物和方法，以及用于受体定位研究的这类配体的方法。
• [EN] SUBSTITUTED-1-PHTHALAZINAMINES AS VR-1 ANTAGONISTS<br/>[FR] 1-PHTALAZINAMINES SUBSTITUEES EN TANT QU'ANTAGONISTES DE VR-1
  申请人：MERCK SHARP & DOHME

  公开号：WO2004099177A1

  公开（公告）日：2004-11-18

  The present invention provides a compound of formula (I): in which Ar and R1 are phenyl or a heteroaromatic group, R2 is generally hydrogen, R3 is hydrogen or alkyl and X, Y and Z are generally CH or N as VR-1 antagonists; or a pharmaceutically acceptable salt thereof; pharmaceutical compositions comprising it; its use in therapy; use of it to manufacture medicaments to treat pain or inflammation; and methods of treating pain or inflammation.

  本发明提供了一种化合物，其化学式为（I）：其中Ar和R1为苯基或杂环芳基，R2通常为氢，R3为氢或烷基，X、Y和Z通常为CH或N，作为VR-1拮抗剂；或其药学上可接受的盐；包含它的药物组合物；其在治疗中的用途；用于制造治疗疼痛或炎症的药物的用途；以及治疗疼痛或炎症的方法。
• Pyrido[2,3-b]pyrazines, discovery of TRPV1 antagonists with reduced potential for the formation of reactive metabolites
  作者：Kevin J. Hodgetts、Charles A. Blum、Timothy Caldwell、Rajagopal Bakthavatchalam、Xiaozhang Zheng、Scott Capitosti、James E. Krause、Daniel Cortright、Marci Crandall、Beth Ann Murphy、Susan Boyce、A. Brian Jones、Bertrand L. Chenard

  DOI：10.1016/j.bmcl.2010.06.069

  日期：2010.8

  2 demonstrated unacceptably high levels of irreversible covalent binding. Replacement of the 1,8-naphthyridine core by a pyrido[2,3-b]pyrazine led to the discovery of compound 26 which was shown to have significantly lower potential for the formation of reactive metabolites. Compound 26 was characterized as an orally bioavailable TRPV1 antagonist with moderate brain penetration. In vivo, 26 significantly

  瞬时受体潜在阳离子通道，亚家族V，成员1（TRPV1）是非选择性阳离子通道，可被多种有害刺激物（包括辣椒素，酸和热）激活。正在研究选择性拮抗剂对TRPV1激活的阻断作用，以试图鉴定用于疼痛治疗的新型药物。在临床前开发过程中，1,8-萘啶2表现出高水平的不可逆共价结合。用吡啶并[2,3- b ]吡嗪取代1,8-萘啶核心导致发现化合物26，该化合物显示出显着较低的反应性代谢物形成潜能。化合物26被表征为具有中等脑渗透性的口服生物利用型TRPV1拮抗剂。体内给药后，有26种药物显着减轻了角叉菜胶引起的热痛觉过敏（CITH），并剂量依赖性地降低了完全弗氏佐剂（CFA）引起的慢性炎性疼痛。