2,6-bis(trifluoromethyl)benzaldehyde | 118762-55-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,6-bis(trifluoromethyl)benzaldehyde
• CAS: 118762-55-3
• 化学式: C₉H₄F₆O
• 分子量: 242.121
• InChiKey: RHHRPFMCPJVSQZ-UHFFFAOYSA-N

物化性质

• 沸点：
  190.7±40.0 °C(Predicted)
• 密度：
  1.440±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 海关编码：
  2913000090

反应信息

• 作为反应物：
  描述：

  2,6-bis(trifluoromethyl)benzaldehyde 在 N-溴代丁二酰亚胺(NBS) 、 sodium methylate 、 sodium hydroxide 作用下， 以 甲醇 、 水 、 乙腈 为溶剂， 反应 10.0h， 生成 C₁₄H₉BrF₆O₂
  参考文献：
  名称：

  Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase

  摘要：

  A novel class of 3-hydroxy-2-mercaptocyclohex-2-enone-containing inhibitors of human lactate dehydrogenase (LDH) was identified through a high-throughput screening approach. Biochemical and surface plasmon resonance experiments performed with a screening hit (LDHA IC50 = 1.7 mu M) indicated that the compound specifically associated with human LDHA in a manner that required simultaneous binding of the NADH co-factor. Structural variation of this screening hit resulted in significant improvements in LDHA biochemical inhibition activity (best IC50 = 0.18 mu M). Two crystal structures of optimized compounds bound to human LDHA were obtained and explained many of the observed structure-activity relationships. In addition, an optimized inhibitor exhibited good pharmacokinetic properties after oral administration to rats (F = 45%). (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.06.076
• 作为产物：
  描述：

  间二三氟甲苯 在 吡啶 、 chromium(VI) oxide 、 lithium aluminium tetrahydride 、 正丁基锂 、 sulfur tetrafluoride 、 potassium tert-butylate 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 27.0h， 生成 2,6-bis(trifluoromethyl)benzaldehyde
  参考文献：
  名称：

  1,3-双（三氟甲基）苯的位点选择性官能化

  摘要：

  将1，3-双（三氟甲基）苯区域选择性地金属化，然后在位置2处羧化，得到2，6-双（三氟甲基）苯甲酸。用四氟化硫处理酸，得到2，6-双（三氟甲基）苯甲酰氟，其易于转化为2，6-双（三氟甲基）苄醇，再进一步转化为2，6-双（三氟甲基）苯甲醛。用1，1-二溴-5，5-二甲基乙内酰脲溴化2，6-双（三氟甲基）苯甲酸区域选择性地得到4-溴-2，6-双（三氟甲基）苯甲酸。将后者氟化为相应的酰氟，根据反应条件，用甲醇钠的甲醇钠处理得到相应的酰氟，得到4-甲氧基-2,6-双（三氟甲基）苯甲酸或其甲酯。4-甲氧基-2,6-双（三氟甲基）苯甲酸，通过其酸性氟化物，也先转化为相应的苯甲醇，然后再转化为苯甲醛。4-甲氧基-2,6-双（三氟甲基）苯甲酸的锂化，然后进行甲基化，选择性低，尽管如此，形成了4-甲氧基-3-甲基-2,6-双（三氟甲基）苯甲酸甲酯。尽管总收率低，但将其逐步转化为4-甲氧基-3-甲基-2,6-

  DOI：

  10.1016/s0040-4020(98)00362-7

文献信息

• [EN] KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA KINASE
  申请人：LILLY CO ELI

  公开号：WO2005080380A1

  公开（公告）日：2005-09-01

  ABSTRACT The present invention provides kinase inhibitors of Formula I: .

  摘要 本发明提供了化合物I的激酶抑制剂。
• [EN] BICYCLIC HETEROCYCLIC COMPOUNDS AS ROR GAMMA MODULATORS<br/>[FR] COMPOSÉS HÉTÉCYCLIQUES BICYCLIQUES UTILISÉS EN TANT QUE MODULATEURS DES ROR-GAMMA
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2015008234A1

  公开（公告）日：2015-01-22

  The present disclosure is directed to compounds of formula (I), and pharmaceutically acceptable salts thereof, as modulator of retinoid-related orphan receptor gamma t (RORγt). These compounds prevent, inhibit, or suppress the action of RORγt and are therefore useful in the treatment of RORγt mediated disease, disorder, syndrome or condition such as pain, inflammation, COPD, asthma, rheumatoid arthritis, colitis, multiple sclerosis, neurodegenerative diseases or cancer.

  本公开涉及式(I)的化合物及其药用盐，作为视黄醇相关孤儿受体γt（RORγt）的调节剂。这些化合物可以预防、抑制或抑制RORγt的作用，因此在治疗由RORγt介导的疾病、紊乱、综合症或状况，如疼痛、炎症、慢性阻塞性肺病（COPD）、哮喘、类风湿关节炎、结肠炎、多发性硬化、神经退行性疾病或癌症方面具有用处。
• THERAPEUTIC COMPOUNDS
  申请人：REGENTS OF THE UNIVERSITY OF MINNESOTA

  公开号：US20180230105A1

  公开（公告）日：2018-08-16

  The invention provides compounds of formula Ia′, Ib′, Ic′, and Id′: and pharmaceutically acceptable salts thereof, wherein the variables A, R 6 , R 7 , R 8 , R 9 , R x , L, X, Y, and Z have the meaning as described herein. The compounds are useful for reducing endoplasmic reticulum stress and for producing analgesia in an animal.

  该发明提供了式Ia′、Ib′、Ic′和Id′的化合物及其药学上可接受的盐，其中变量A、R6、R7、R8、R9、Rx、L、X、Y和Z的含义如本文所述。这些化合物对于减少内质网应激并在动物体内产生镇痛作用是有用的。
• [EN] SYNTHESIS OF PERYLENE-PORPHYRIN BUILDING BLOCKS AND POLYMERS THEREOF FOR THE PRODUCTION OF LIGHT-HARVESTING ARRAYS<br/>[FR] SYNTHESE D'ELEMENTS CONSTITUTIFS A BASE DE PERYLENE-PORPHYRINE ET POLYMERES ASSOCIES DESTINES A LA PRODUCTION DE RESEAUX COLLECTEURS DE LUMIERE
  申请人：UNIV NORTH CAROLINA STATE

  公开号：WO2003105237A1

  公开（公告）日：2003-12-18

  The present invention provides methods, compounds, and compositions for the synthesis of light harvesting arrays, such arrays comprising: (a) a first substrate comprising a first electrode; and (b) a layer of light harvesting rods electrically coupled to said first electrode, each of said light harvesting rods comprising a polymer of Formula (I): wherein m is at least 1; X1 is a charge separation group, and X2 through Xm+1 are chromophores. At least one of X2 through Xm+1 has at least one perylene group coupled thereto.

  本发明提供了一种用于合成光收集阵列的方法、化合物和组合物，所述阵列包括：(a)包括第一电极的第一衬底；以及(b)与所述第一电极电性耦合的光收集棒层，其中每个所述光收集棒包括化学式(I)的聚合物：其中m至少为1；X1是一个电荷分离基团，X2至Xm+1是色素。X2至Xm+1中至少有一个与之耦合的苯菲啰基团。
• Substituted pyridoindoles as serotonin agonists and antagonists
  申请人：——

  公开号：US20040186094A1

  公开（公告）日：2004-09-23

  The present invention is directed to certain novel compounds represented by structural Formula (I) 1 or pharmaceutically acceptable salt forms thereof, wherein R 1 , R 5 , R 6 , R 7 , R 8 , R 9 , X, b, k, and n, and the dashed lines are described herein. The invention is also concerned with pharmaceutical formulations comprising these novel compounds as active ingredients and the use of the novel compounds and their formulations in the treatment of certain disorders. The compounds of this invention are serotonin agonists and antagonists and are useful in the control or prevention of central nervous system disorders including obesity, anxiety, depression, psychosis, schizophrenia, sleep disorders, sexual disorders, migraine, conditions associated with cephalic pain, social phobias, and gastrointestinal disorders such as dysfunction of the gastrointestinal tract motility.

  本发明涉及一些新型化合物，其结构式表示为（I）或其药用盐形式，其中R1、R5、R6、R7、R8、R9、X、b、k和n以及虚线在此处描述。本发明还涉及包含这些新型化合物作为活性成分的药物配方，以及这些新型化合物及其配方在治疗某些疾病中的用途。本发明的化合物是5-羟色胺激动剂和拮抗剂，在控制或预防包括肥胖、焦虑、抑郁症、精神病、精神分裂症、睡眠障碍、性功能障碍、偏头痛、头痛相关疾病、社交恐惧症以及胃肠道疾病（如胃肠道运动功能障碍）等中枢神经系统疾病中有用。