2,3-二氟-6-碘苯甲酸 | 333780-75-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,3-二氟-6-碘苯甲酸
• 英文名称: 2,3-difluoro-6-iodobenzoic acid
• CAS: 333780-75-9
• 化学式: C₇H₃F₂IO₂
• 分子量: 284.001
• InChiKey: RBZFCUDQWRXOLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

反应信息

• 作为反应物：
  描述：

  2,3-二氟-6-碘苯甲酸 在 ammonium hydroxide 、 氯化亚砜 、 一水合肼 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 正丁醇 为溶剂， 反应 24.0h， 生成 7-fluoro-4-iodo-1H-indazol-3-amine
  参考文献：
  名称：

  Discovery of N-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N‘-(2-fluoro-5-methylphenyl)urea (ABT-869), a 3-Aminoindazole-Based Orally Active Multitargeted Receptor Tyrosine Kinase Inhibitor

  摘要：

  In our continued efforts to search for potent and novel receptor tyrosine kinase (RTK) inhibitors as potential anticancer agents, we discovered, through a structure-based design, that 3-aminoindazole could serve as an efficient hinge-binding template for kinase inhibitors. By incorporating an N,N'-diaryl urea moiety at the C4-position of 3-aminodazole, a series of RTK inhibitors were generated, which potently inhibited the tyrosine kinase activity of the vascular endothelial growth factor receptor and the platelet-derived growth factor receptor families. A number of compounds with potent oral activity were identified by utilizing an estradiol-induced mouse uterine edema model and an HT1080 human fibrosarcoma xenograft tumor model. In particular, compound 17p (ABT-869) was found to possess favorable pharmacokinetic profiles across different species and display significant tumor growth inhibition in multiple preclinical animal models.

  DOI：

  10.1021/jm061280h
• 作为产物：
  描述：

  二氧化碳 、 1,2-二氟-4-碘代苯 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 1.75h， 以67%的产率得到2,3-二氟-6-碘苯甲酸
  参考文献：
  名称：

  放射性标记的 CXCR2 拮抗剂 AZD5069 及其主要人体代谢物的合成

  摘要：

  CXCR2 拮抗剂 AZD5069 已以氚和碳 14 标记的形式合成。[(3) H] AZD5069 是通过用氚气对碘化前体进行还原脱卤来制备的，以提供比活性为 25.1 Ci/mmol 的材料。[(14) C] AZD5069 被标记在嘧啶环中 [(14) C] 硫脲的总放射化学产率为 18%。此外，还开发了 AZD5069 主要代谢物的合成路线。使用化学选择性 Lindgren-Pinnick 反应从 AZD5069 合成该代谢物，以最大程度地减少硫化物基团的氧化。

  DOI：

  10.1002/jlcr.3429

文献信息

• Measurements of weak halogen bond donor abilities with tridentate anion receptors
  作者：Elena Dimitrijević、Olga Kvak、Mark S. Taylor

  DOI：10.1039/c0cc03347b

  日期：——

  The chelate effect of a tridentate receptor is exploited to determine halogen bonding association constants that vary by several orders of magnitude, including interactions of weak donors for which thermodynamic data were not previously available. Free energy relationships with computed and experimental properties hold over this wide range of donors. The strengths of iodine- and bromine-based halogen bonds, CH–anion and anion–arene interactions are compared.

  利用三齿受体的螯合效应来确定卤键结合常数，这些常数跨越了几个数量级的变化范围，包括以前无法获得热力学数据的弱供体之间的相互作用。自由能与计算和实验性质的关系在广泛供体范围内保持一致。比较了基于碘和溴的卤键、CH-阴离子和阴离子-芳香烃相互作用的强度。
• NOVEL COMPOUNDS
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20150232460A1

  公开（公告）日：2015-08-20

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein L, X, R a , R b , R 1 , R 2 and R 3 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了公式(I)的化合物及其药用盐，其中L、X、Ra、Rb、R1、R2和R3如规范中定义，以及其制备方法、含有它们的药物组合物以及它们在治疗中的用途。
• Thioxazinoquinolones as antiviral agents
  申请人：——

  公开号：US20020143013A1

  公开（公告）日：2002-10-03

  The present invention provides a compound of formula I 1 These compounds are useful as antiviral agents, in particular, as agents against viruses of the herpes family.

  本发明提供了一种化合物，其化学式为I1。这些化合物可用作抗病毒药物，特别是用于对抗疱疹病毒家族的药物。
• SUBSTITUTED PROLINES / PIPERIDINES AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Eolas Therapeutics, Inc.

  公开号：US20140364432A1

  公开（公告）日：2014-12-11

  The present invention is directed to compounds that modulate the bioactivity of an orexin receptor such as OX 1 or OX 2 , or both; to pharmaceutical compositions and combinations comprising a compound of the invention; to methods of treatment of malconditions in patients wherein modulation of an orexin receptor is medically indicated; and to methods of preparation of compounds of the invention. For example, orexin receptor-modulatory compounds of the present invention can be used in treatment of an eating disorder, obesity, alcoholism or an alcohol-related disorder, drug abuse or addiction including addiction to cocaine, opiates, amphetamines, or nicotine, a sleep disorder, a cognitive dysfunction in a psychiatric or neurologic disorder, depression, anxiety, panic disorder, schizophrenia, Alzheimer's disease, Parkinson's disease, Huntington's chorea, headache, migraine, pain, gastrointestinal diseases, epilepsy, inflammations, immune-related diseases, endocrine-related diseases, cancer, hypertension, behavior disorder, mood disorder, manic depression, dementia, sex disorder, psychosexual disorder, or renal disease.

  本发明涉及化合物，可以调节促觉醒肽受体（如OX1或OX2，或两者）的生物活性；涉及含有本发明化合物的药物组合物；涉及在患者中调节促觉醒肽受体是医学上指示的异常情况的治疗方法；以及涉及本发明化合物的制备方法。例如，本发明的促觉醒肽受体调节化合物可用于治疗进食障碍、肥胖症、酗酒或与酒精相关的疾病、药物滥用或成瘾（包括可卡因、鸦片类、苯丙胺或尼古丁成瘾）、睡眠障碍、精神或神经障碍中的认知功能障碍、抑郁症、焦虑症、惊恐障碍、精神分裂症、阿尔茨海默病、帕金森病、亨廷顿舞蹈病、头痛、偏头痛、疼痛、胃肠疾病、癫痫、炎症、免疫相关疾病、内分泌相关疾病、癌症、高血压、行为障碍、情绪障碍、躁郁症、痴呆症、性障碍、心理性性障碍或肾脏疾病的治疗。
• Cycloalkyl and heterocycloalkyl compounds as orexin receptor antagonists
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US09156829B2

  公开（公告）日：2015-10-13

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein L, X, Ra, Rb, R1, R2 and R3 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了公式(I)的化合物及其药学上可接受的盐，其中L、X、Ra、Rb、R1、R2和R3如规范中所定义，以及其制备过程、含有它们的药物组合物和它们在治疗方面的用途。