8-氟-3,4,-二氢-2H-苯并[1,4]恶嗪盐酸盐 | 898832-40-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 8-氟-3,4,-二氢-2H-苯并[1,4]恶嗪盐酸盐
• 中文别名: 8-氟-3,4-二氢-2H-苯并[1,4]恶嗪
• 英文名称: 8-fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazine
• 英文别名: 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• CAS: 898832-40-1
• 化学式: C₈H₈FNO
• 分子量: 153.156
• InChiKey: TUSAJTKBOABBTR-UHFFFAOYSA-N

物化性质

• 沸点：
  238℃
• 密度：
  1.200
• 闪点：
  98℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  21.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 8-Fluoro-3,4-dihydro-2H-1,4-benzoxazine
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 8-Fluoro-3,4-dihydro-2H-1,4-benzoxazine
CAS number: 898832-40-1

---

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.

---

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.

---

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.

---

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, refrigerated.
Storage:

---

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.

---

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: C8H8FNO
Molecular weight: 153.2

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  8-氟-4H-1,4-苯并恶嗪-3-酮	8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one	560082-51-1	C8H6FNO2	167.14

反应信息

• 作为反应物：
  描述：

  8-氟-3,4,-二氢-2H-苯并[1,4]恶嗪盐酸盐 在 氯磺酸 、 sodium hydride 作用下， 以 四氢呋喃 、 二氯甲烷 、 mineral oil 为溶剂， 反应 3.0h， 生成 4-(2-cyano-4-(trifluoromethyl)phenyl)-8-fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonyl chloride
  参考文献：
  名称：

  The discovery of benzoxazine sulfonamide inhibitors of Na V 1.7: Tools that bridge efficacy and target engagement

  摘要：

  The voltage-gated sodium channel Na(V)1.7 has received much attention from the scientific community due to compelling human genetic data linking gain-and loss-of-function mutations to pain phenotypes. Despite this genetic validation of Na(V)1.7 as a target for pain, high quality pharmacological tools facilitate further understanding of target biology, establishment of target coverage requirements and subsequent progression into the clinic. Within the sulfonamide class of inhibitors, reduced potency on rat Na(V)1.7 versus human Na(V)1.7 was observed, rendering in vivo rat pharmacology studies challenging. Herein, we report the discovery and optimization of novel benzoxazine sulfonamide inhibitors of human, rat and mouse Na(V)1.7 which enabled pharmacological assessment in traditional behavioral rodent models of pain and in turn, established a connection between formalin-induced pain and histamine-induced pruritus in mice. The latter represents a simple and efficient means of measuring target engagement. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2017.05.070
• 作为产物：
  描述：

  (2-氟-6-硝基苯氧基)乙酸甲酯 在 lithium aluminium tetrahydride 、 铁粉 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 生成 8-氟-3,4,-二氢-2H-苯并[1,4]恶嗪盐酸盐
  参考文献：
  名称：

  [EN] COMPOUNDS
  [FR] COMPOSÉS

  摘要：

  式（I）的化合物或其药学上可接受的盐或前药，其中X为N或CH；Q为NR6或O；A1和A2独立地为氢或C1-6烷基，或者可共同形成一个羰基团；R1和R2独立地为氢、卤素、CF3、CN、OR7、OR8、NR8R9、NR8COR10、NR8S02R10、S02NR8R9、SO2R10或C1-6烷基，可选地并独立地被一个或多个羟基、C1-6烷氧基、卤素或NR8R9取代；R3为氢、卤素、CF3或OR7；R4为氢、卤素、CF3、OR8、NR8R9、NR8COR10、NR8S02R10或C1-6烷基，可选地被羟基、C1-6烷氧基或NR8R9取代；或者当R3和R4位于邻位并共同形成-0(CH2)mO-时，其中m为1-3；R5为氢或C1-6烷基，可选地被羟基、C1-6烷氧基或NR8R9取代；R6为氢或C1-6烷基；R7为氢或C1-6烷基，可选地被OR8或NR8R9取代；R8为氢、C1-6烷基，可选地被羟基或C1-6烷氧基或C1-3烷基苯基取代，其中所述苯基可选地被一个或多个卤素、C1-6烷基、CF3、OR7、NR8R9或OCF3中的一种或多种取代基取代；或者当R8和R9连接到一个氮原子时，它们可共同形成一个含有一个进一步异原子（选自NR7、S和O）的5-或6-成员环，所述5-或6-成员环可选地被羟基或C1-6烷氧基取代；或者当R8和R9连接到一个氮原子时，它们可共同形成一个可选地被羟基或C1-6烷氧基取代的氮杂环戊烷环；R10为C1-6烷基或一个苯基，可选地被一个或多个卤素、C1-6烷基、CF3、OCF3或OR7中的一种或多种取代基取代；n为1或2。还公开了这些化合物在治疗淀粉样蛋白病中的用途。

  公开号：

  WO2011144578A1

文献信息

• [EN] DIHYDROBENZOXAZINE AND TETRAHYDROQUINOXALINE SODIUM CHANNEL INHIBITORS<br/>[FR] INHIBITEURS DES CANAUX SODIQUES DE TYPE DIHYDROBENZOXAZINE ET TÉTRAHYDROQUINOXALINE
  申请人：AMGEN INC

  公开号：WO2013122897A1

  公开（公告）日：2013-08-22

  The present invention provides compounds of Formula I, or pharmaceutically acceptable salts thereof, that are inhibitors of voltage-gated sodium channels, in particular Nav 1.7. The compounds are useful for the treatment of diseases treatable by inhibition of sodium channels such as pain disorders. Also provided are pharmaceutical compositions containing compounds of the present invention.

  本发明提供了式I的化合物或其药学上可接受的盐，这些化合物是电压门控钠通道的抑制剂，特别是Nav 1.7。这些化合物对于治疗可通过抑制钠通道治疗的疾病，如疼痛障碍，是有用的。还提供了含有本发明化合物的药物组合物。
• [EN] TRICYCLIC NITROGEN COMPOUNDS AND THEIR USE AS ANTIBACTERIAL AGENTS<br/>[FR] COMPOSÉS AZOTÉS TRICYCLIQUES ET LEUR UTILISATION COMME AGENTS ANTIBACTÉRIENS
  申请人：GLAXO GROUP LTD

  公开号：WO2009087153A1

  公开（公告）日：2009-07-16

  Tricyclic nitrogen containing compounds and their use as antibacterials.

  三环氮含有化合物及其作为抗菌剂的用途。
• [EN] TRICYCLIC NITROGEN COMPOUNDS USED AS ANTIBACTERIALS<br/>[FR] COMPOSÉS AZOTÉS TRICYCLIQUES UTILISÉS COMME AGENTS ANTIBACTÉRIENS
  申请人：GLAXO GROUP LTD

  公开号：WO2010043714A1

  公开（公告）日：2010-04-22

  Tricyclic nitrogen containing compounds (I) and their use as antibacterials.

  三环氮含有化合物（I）及其作为抗菌剂的用途。
• [EN] TRICYCLIC NITROGEN CONTAINING COMPOUNDS FOR TREATING NEISSERIA GONORRHOEA INFECTION<br/>[FR] COMPOSÉS CONTENANT DE L'AZOTE TRICYCLIQUE POUR LE TRAITEMENT DE L'INFECTION À NEISSERIA GONORRHOEAE
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2016027249A1

  公开（公告）日：2016-02-25

  The present invention relates to methods for treating Neisseria gonorrhoeae infection which comprises administering to a subject in need thereof novel Tricyclic nitrogen containing compounds and corresponding pharmaceutical compositions as described herein.

  本发明涉及一种治疗淋病奈瑟氏菌感染的方法，包括向需要该方法的受试者施用本文所述的新型三环氮含量化合物及相应的药物组成。
• Heteroaryl sulfonamides and CCR2
  申请人：Ungashe Solomon

  公开号：US20060173019A1

  公开（公告）日：2006-08-03

  Compounds are provided that act as potent antagonists of the CCR2 receptor. Animal testing demonstrates that these compounds are useful for treating inflammation, a hallmark disease for CCR2. The compounds are generally aryl sulfonamide derivatives and are useful in pharmaceutical compositions, methods for the treatment of CCR2-mediated diseases, and as controls in assays for the identification of CCR2 antagonists.

  提供了化合物，作为CCR2受体的有效拮抗剂。动物实验证明这些化合物对于治疗CCR2的典型疾病炎症非常有用。这些化合物通常是芳基磺酰胺衍生物，可用于制药组合物、治疗CCR2介导疾病的方法以及作为CCR2拮抗剂鉴定试验中的控制。