5-氟-1,3-二氢苯并咪唑-2-酮 | 1544-75-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 5-氟-1,3-二氢苯并咪唑-2-酮
• 英文名称: 5-fluoro-1H-benzo[d]imidazol-2(3H)-one
• 英文别名: 5-fluoro-1,3-dihydro-2H-benzo[d]imidazol-2-one；5-Fluoro-1,3-dihydrobenzoimidazol-2-one；5-fluoro-1,3-dihydrobenzimidazol-2-one
• CAS: 1544-75-8
• 化学式: C₇H₅FN₂O
• mdl: MFCD26689105
• 分子量: 152.128
• InChiKey: DZRTZDURJKZGSP-UHFFFAOYSA-N

物化性质

• 熔点：
  300 °C
• 沸点：
  118.8±19.0 °C(Predicted)
• 密度：
  1.366±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  41.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Fluoro-1,3-dihydrobenzoimidazol-2-one
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: 5-Fluoro-1,3-dihydrobenzoimidazol-2-one
CAS number: 1544-75-8

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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, refrigerated.
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: C7H5FN2O
Molecular weight: 152.1

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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：

  5-氟-1,3-二氢苯并咪唑-2-酮 在 N,N-二甲基苯胺 、 三氯氧磷 作用下， 生成 2-氯苯并咪唑
  参考文献：
  名称：

  Design, syntheses, and structure–activity relationships of novel NPY Y5 receptor antagonists: 2-{3-Oxospiro[isobenzofuran-1(3H),4′-piperidin]-1′-yl}benzimidazole derivatives

  摘要：

  Design, syntheses, and structure-activity relationships of a novel class of 2-{3-oxospiro[isobenzofuran-1(3H),4'-piperidin]-1'-yl}benzimidazole NPY Y5 receptor antagonists are described. The benzimidazole structures were newly designed based on the urea linkage of our prototype Y5 receptor antagonists (2 and 3). By optimizing substituents on the benzimidazole core part of the lead compound 5a, we were able to develop a potent, orally available, and brain-penetrable Y5 selective antagonist (5k). Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.018
• 作为产物：
  描述：

  4-氟-1,2-苯二胺 在 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 为溶剂， 生成 5-氟-1,3-二氢苯并咪唑-2-酮
  参考文献：
  名称：

  [EN] BENZIMIDAZOLE DERIVATIVES AND THEIR USES
  [FR] DÉRIVÉS DE BENZIMIDAZOLE ET LEURS UTILISATIONS

  摘要：

  本发明提供了抑制TRPC6活性的化合物，其药学上可接受的盐，包括本发明化合物的药物组合物，制造本发明化合物的方法以及其治疗用途。

  公开号：

  WO2020210597A1

文献信息

• [EN] PARG INHIBITORY COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE PARG
  申请人：CANCER REC TECH LTD

  公开号：WO2016097749A1

  公开（公告）日：2016-06-23

  The present invention relates to compounds of formula I that function as inhibitors of PARG (Poly ADP-ribose glycohydrolase) enzyme activity: wherein R1a, R1b, R1c, R1d, R1e, W, X1, X2, X3, X4, X5, X6, X7, c are each as defined herein. The present invention also relates to processes for the preparation of these compounds, to pharmaceutical compositions comprising them, and to their use in the treatment of proliferative disorders, such as cancer, as well as other diseases or conditions in which PARG activity is implicated.

  本发明涉及作为PARG（Poly ADP-ribose glycohydrolase）酶活性抑制剂的化合物I的公式，其中R1a、R1b、R1c、R1d、R1e、W、X1、X2、X3、X4、X5、X6、X7、c分别如本文所定义。本发明还涉及制备这些化合物的方法，包括含有它们的药物组合物，以及它们在治疗增殖性疾病（如癌症）以及其他涉及PARG活性的疾病或症状中的用途。
• Scope of chemical fixation of carbon dioxide catalyzed by a bifunctional monomeric tungstate
  作者：Keigo Kamata、Toshihiro Kimura、Hanako Sunaba、Noritaka Mizuno

  DOI：10.1016/j.cattod.2013.09.054

  日期：2014.5

  corresponding carbamic acid intermediates. The present bifunctionality could be applied to chemical fixation of CO2 even at atmospheric pressure with various kinds of structurally diverse aryl diamines, primary monoamines, propargylic alcohols, and propargylic amines into cyclic urea derivatives, 1,3-disubstituted urea derivatives, cyclic carbonates, and cyclic carbamates, respectively.

  简单的单体钨酸盐TBA 2 [WO 4 ]（I，TBA =四正丁基铵）中的钨-氧羰基部分同时显示出CO 2和1,2-苯二胺（1a）的双功能活化。通过1 H，13 C和183 W NMR光谱证实，加合物I-1a和I-（CO 2）n（n  = 1和2）是由I与1a和CO 2的反应形成的。， 分别。这些加合物在形成相应的氨基甲酸中间体中起重要作用。本双功能可应用于CO的化学固定2即使在与各种结构不同的芳基二胺，伯单胺，炔丙醇，炔丙基和胺成环状脲衍生物，1,3-二取代的脲衍生物，环状碳酸酯大气压，和环状氨基甲酸酯。
• CHEMICAL COMPOUNDS
  申请人：Foote Kevin Michael

  公开号：US20110306613A1

  公开（公告）日：2011-12-15

  There is provided pyrimidinyl compounds of Formula (I), wherein: R 2 is or pharmaceutically acceptable salts thereof, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  提供了化合物的化学式（I）， 其中： R 2 是吗 或其药用盐，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。
• [EN] INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] INHIBITEURS DE LA RÉPLICATION DU VIRUS D'IMMUNODÉFICIENCE HUMAINE
  申请人：VIIV HEALTHCARE (NO 5) LTD

  公开号：WO2016172425A1

  公开（公告）日：2016-10-27

  Compounds of Formulas I-VI, including pharmaceutically acceptable salts thereof, and compositions and methods for treating human immunodeficiency virus (HIV) infection are set forth. Formula I is exemplified below: Formula (i)

  公式I-VI的化合物，包括其药用可接受的盐，以及用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。公式I如下所示：公式（i）
• [EN] IL4I1 INHIBITORS AND METHODS OF USE<br/>[FR] INHIBITEURS D'IL4I1 ET PROCÉDÉS D'UTILISATION
  申请人：MERCK SHARP & DOHME

  公开号：WO2021226003A1

  公开（公告）日：2021-11-11

  Described herein are compounds of Formula I or a pharmaceutically acceptable salt thereof. The compounds of Formula I act as IL4I1 inhibitors and can be useful in preventing, treating or acting as a remedial agent for IL4I1-related diseases.

  本文描述了化合物I的结构或其药用盐。化合物I作为IL4I1抑制剂，可用于预防、治疗或作为IL4I1相关疾病的治疗剂。