3-氟-4-(4-甲基-1-哌嗪基)苯甲酸 | 250683-76-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 3-氟-4-(4-甲基-1-哌嗪基)苯甲酸
• 中文别名: 3-氟-4-(4-甲基-1-哌嗪)苯甲酸
• 英文名称: 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid
• 英文别名: 3-Fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate
• CAS: 250683-76-2
• 化学式: C₁₂H₁₅FN₂O₂
• mdl: MFCD11156515
• 分子量: 238.262
• InChiKey: JYHQNVGKXHJWKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Fluoro-4-(4-methylpiperazin-1-yl)benzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Fluoro-4-(4-methylpiperazin-1-yl)benzoic acid
CAS number: 250683-76-2

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C12H15FN2O2
Molecular weight: 238.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen fluoride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氟-4-(4-甲基-1-哌嗪基)苯甲酸 在 三乙胺 、 氯甲酸异丁酯 、 氨 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 4.0h， 以12%的产率得到3-fluoro-4-(4-methylpiperazin-1-yl)benzamide
  参考文献：
  名称：

  [EN] TROPANE COMPOUNDS
  [FR] COMPOSÉS DE TROPANE

  摘要：

  根据公式I或II的化合物：（I）或（II），其中R1、R1b、R2、L1和L2以及L2b的定义如规范中所述，以及其药物组合物和使用方法。

  公开号：

  WO2009055077A1
• 作为产物：
  描述：

  3-氟-4-(4-甲基-1-哌嗪)苯甲酸甲酯 在 sodium hydroxide 、 水 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 3.0h， 以43%的产率得到3-氟-4-(4-甲基-1-哌嗪基)苯甲酸
  参考文献：
  名称：

  [EN] TROPANE COMPOUNDS
  [FR] COMPOSÉS DE TROPANE

  摘要：

  根据公式I或II的化合物：（I）或（II），其中R1、R1b、R2、L1和L2以及L2b的定义如规范中所述，以及其药物组合物和使用方法。

  公开号：

  WO2009055077A1

文献信息

• Optimization of 1H-indazol-3-amine derivatives as potent fibroblast growth factor receptor inhibitors
  作者：Jing Cui、Xia Peng、Dingding Gao、Yang Dai、Jing Ai、Yingxia Li

  DOI：10.1016/j.bmcl.2017.06.068

  日期：2017.8

  Fibroblast growth factor receptor (FGFR) is a potential target for cancer therapy because of its critical role in promoting cancer formation and progression. In a continuing effort to improve the cellular activity of hit compound 7r bearing an indazole scaffold, which was previously discovered by our group, several compounds harnessing fluorine substituents were designed, synthesized and biological

  成纤维细胞生长因子受体（FGFR）由于其在促进癌症形成和发展中的关键作用而成为癌症治疗的潜在靶标。为了不断改善带有吲唑骨架的命中化合物7r的细胞活性（这是我们小组先前发现的），设计，合成了几种利用氟取代基的化合物，并对其进行了生物学评估。此外，还探索了向溶剂延伸至ATP结合口袋的区域。其中，含有2，6-二氟-3-甲氧基苯基残基的化合物2a表现出最强的活性（FGFR1：小于4.1nM，FGFR2：2.0±0.8nM）。更重要的是化合物2a结果显示对KG1细胞系和SNU16细胞系的抗增殖作用得到改善，IC 50值分别为25.3±4.6 nM和77.4±6.2 nM。
• Benzamide derivatives for the treatment of diseases mediated by cytokines
  申请人：AstraZeneca AB

  公开号：US06465455B1

  公开（公告）日：2002-10-15

  The invention concerns amide derivatives of Formula (I) wherein: R1 and R2 include hydroxy, C1-6alkoxy, mercapto, C1-6akylthio, amino and heterocyclyl; m and p are independently 0-3; R3 is halo, cyano or C1-6alkoxy; q is 0-4; and R4 is aryl or cycloalkyl wherein R4 is optionally substituted with up to 3 substituents having any value defined for each R1 group; or a pharmaceutically-acceptable salt or in-vivo-cleavable ester thereof; processes for their preparation, pharmaceutical compositions containing them and their use in the treatment of diseases or medical conditions mediated by cytokines.

  该发明涉及式（I）的酰胺衍生物，其中：R1和R2包括羟基、C1-6烷氧基、巯基、C1-6烷硫基、氨基和杂环基；m和p独立地为0-3；R3为卤素、氰基或C1-6烷氧基；q为0-4；R4为芳基或环烷基，其中R4可以选择性地用最多3个取代基取代，每个取代基的取值由每个R1基团定义；或其药学上可接受的盐或体内可水解酯；它们的制备方法，含有它们的药物组合物以及它们在治疗由细胞因子介导的疾病或医疗状况中的用途。
• [EN] PROSTAGLANDIN RECEPTOR EP2 ANTAGONISTS, DERIVATIVES, COMPOSITIONS, AND USES RELATED THERETO<br/>[FR] ANTAGONISTES DU RÉCEPTEUR EP2 DES PROSTAGLANDINES, DÉRIVÉS, COMPOSITIONS ET UTILISATIONS ASSOCIÉS
  申请人：UNIV EMORY

  公开号：WO2012177618A1

  公开（公告）日：2012-12-27

  The disclosure relates to Prostaglandin receptor EP2 antagonists, derivatives, compositions, and methods related thereto. In certain embodiments, the disclosure relates to methods of treating or preventing conditions and diseases in which EP2 receptor activation has a physiological role, such as but not limited to, brain injury, inflammatory diseases, neuroinflamation after a seizure, pain, endometriosis, cancer, rheumatoid arthritis, skin inflammation, vascular inflammation, colitis, and neurological disorders by administering a pharmaceutical composition comprising a compound disclosed herein to a subject in need thereof.

  本公开涉及前列腺素受体EP2拮抗剂、衍生物、组合物及相关方法。在某些实施例中，本公开涉及通过向需要治疗或预防EP2受体激活在生理作用中的疾病和病症的受试者投予含有本文所披露的化合物的药物组合物来治疗或预防这些疾病和病症，这些疾病和病症包括但不限于脑损伤、炎症性疾病、癫痫后的神经炎症、疼痛、子宫内膜异位症、癌症、类风湿性关节炎、皮肤炎症、血管炎症、结肠炎和神经系统疾病。
• Tropane compounds
  申请人：Exelixis, Inc.

  公开号：US08012956B2

  公开（公告）日：2011-09-06

  A compound according to Formula I or II: wherein R1, R1b, R2, L1, and L2 and L2b are as defined in the specification, pharmaceutical compositions thereof, and methods of use thereof.

  一种根据公式I或II的化合物：其中R1、R1b、R2、L1和L2和L2b如规范中所定义，其药物组成物和使用方法。
• PROSTAGLANDIN RECEPTOR EP2 ANTAGONISTS, DERIVATIVES, COMPOSITIONS, AND USES RELATED THERETO
  申请人：Jiang Jianxiong

  公开号：US20140179750A1

  公开（公告）日：2014-06-26

  The disclosure relates to Prostaglandin receptor EP2 antagonists, derivatives, compositions, and methods related thereto. In certain embodiments, the disclosure relates to methods of treating or preventing conditions and diseases in which EP2 receptor activation has a physiological role, such as but not limited to, brain injury, inflammatory diseases, neuroinflammation after a seizure, pain, endometriosis, cancer, rheumatoid arthritis, skin inflammation, vascular inflammation, colitis, and neurological disorders by administering a pharmaceutical composition comprising a compound disclosed herein to a subject in need thereof.

  本公开涉及前列腺素受体EP2拮抗剂、衍生物、组合物及相关方法。在某些实施例中，本公开涉及通过向需要治疗或预防EP2受体激活在生理作用中的疾病和病症，例如但不限于脑损伤、炎症性疾病、癫痫后神经炎症、疼痛、子宫内膜异位症、癌症、类风湿性关节炎、皮肤炎症、血管炎症、结肠炎和神经系统疾病的受试者中，通过给予含有本文所披露的化合物的制药组合物来进行治疗的方法。