4-硝基-1H-苯并[d]咪唑-2(3h)-酮 | 85330-50-3

• 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: 4-硝基-1H-苯并[d]咪唑-2(3h)-酮
• 中文别名: 4-硝基-1H-苯并[D]咪唑-2(3H)-酮；4 - 硝基 - 1H - 苯并[D]咪唑 - 2(3H) - 酮
• 英文名称: 4-nitro-1,3-dihydro-2H-benzo[d]imidazol-2-one
• CAS: 85330-50-3
• 化学式: C₇H₅N₃O₃
• mdl: MFCD09835484
• 分子量: 179.135
• InChiKey: NEXYNHXFBYYIHI-UHFFFAOYSA-N

物化性质

• 沸点：
  211.5±19.0 °C(Predicted)
• 密度：
  1.506±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  13
• 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：
  87
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312+P330,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  存于室温、干燥且密封的环境中。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4-Nitro-1,3-dihydro-1,3-benzodiazol-2-one
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Nitro-1,3-dihydro-1,3-benzodiazol-2-one
CAS number: 85330-50-3

---

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.
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: C7H5N3O3
Molecular weight: 179.1

---

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.

---

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

反应信息

• 作为反应物：
  描述：

  4-硝基-1H-苯并[d]咪唑-2(3h)-酮 在 三氯氧磷 作用下， 生成 (9ci)-2-氯-4-硝基-1H-苯并咪唑
  参考文献：
  名称：

  [EN] BENZIMIDAZOLYL-ACETAMIDE DERIVATIVES USEFUL AS POTASSIUM CHANNEL MODULATORS
  [FR] DÉRIVÉS DE BENZIMIDAZOLYL-ACÉTAMIDE UTILES EN TANT QUE MODULATEURS DES CANAUX POTASSIQUES

  摘要：

  本发明涉及一种新的苯并咪唑乙酰胺衍生物，其化学式为（l），并且它们的用途是作为小电导钙激活钾离子通道（SK通道）的调节剂。此外，本发明还涉及用于治疗或缓解与钾离子通道活性相关的疾病或疾病的药物组合物。

  公开号：

  WO2013104577A1
• 作为产物：
  描述：

  2,6-二硝基氯苯 在 sodium sulfide 、 ammonium hydroxide 、 二乙烯三胺五醋酸 、 碳酸 、 铜 、 sodium hydride 、 三乙胺 、 sodium hydroxide 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.5h， 生成 4-硝基-1H-苯并[d]咪唑-2(3h)-酮
  参考文献：
  名称：

  一种4-氨基-1,3-二氢-苯并咪唑-2-酮的制备方法

  摘要：

  本发明提供了一种4‑氨基‑1,3‑二氢‑苯并咪唑‑2‑酮的制备方法，包括：Q1、2,6‑二硝基氯苯的制备；Q2、2,6‑二硝基苯胺的制备；Q3、3‑硝基邻苯二胺的制备；Q4、4‑硝基‑1小时‑苯并[d]咪唑‑2(3H)‑酮的制备；Q5、得到4‑氨基‑1,3‑二氢‑苯并咪唑‑2‑酮。本发明以价格便宜的3,5‑二硝基‑4‑氯苯甲酸为原料，经过脱羧、氨化等反应得到高收率的4‑氨基‑1,3‑二氢‑苯并咪唑‑2‑酮。整个反应过程易于控制，产品收率高，可以带来良好的社会效益和经济效益，经济价值潜力较大。

  公开号：

  CN111362878B
• 作为试剂：
  描述：

  N,N'-羰基二咪唑 、 3-硝基邻苯二胺 在 4-硝基-1H-苯并[d]咪唑-2(3h)-酮 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 4-硝基-1H-苯并[d]咪唑-2(3h)-酮
  参考文献：
  名称：

  TRICYCLIC INHIBITORS OF PRO-MATRIX METALLOPROTEINASE ACTIVATION

  摘要：

  本发明涉及三轮车I及其治疗和预防用途，其中变量C1、C2、Z1、Z2、Q、J、R1和R3在规范中定义。治疗和/或预防的疾病包括类风湿性关节炎。

  公开号：

  US20120129811A1

文献信息

• [EN] "TRPV1 VANILLOID RECEPTOR ANTAGONISTS WITH A BICYCLIC PORTION"<br/>[FR] ANTAGONISTES DU RÉCEPTEUR VANILLOÏDE TRPV1 AYANT UNE PARTIE BICYCLIQUE
  申请人：PHARMESTE SRL

  公开号：WO2011120604A1

  公开（公告）日：2011-10-06

  The invention discloses compounds of formula I wherein Y is a group of formula A, B, C, D, or E: and W, Q, n, R1, R2, R3, U1-U5, J and K have the meanings given in the description. The compounds of formula I are TRPV1 antagonists and are useful as active ingredients of pharmaceutical compositions for the treatment of pain and other conditions ameliorated by the inhibition of the vanilloid receptor TRPV1.

  该发明揭示了公式I的化合物，其中Y是公式A、B、C、D或E的一个基团；W、Q、n、R1、R2、R3、U1-U5、J和K具有描述中给出的含义。公式I的化合物是TRPV1拮抗剂，可用作药物组合物的活性成分，用于治疗通过抑制辣椒素受体TRPV1而改善的疼痛和其他病症。
• TRPV1 vanilloid receptor antagonists with a bicyclic portion
  申请人：Pharmeste S.r.l.

  公开号：EP2377850A1

  公开（公告）日：2011-10-19

  The invention discloses compounds of formula I wherein Y s selected from a group of formula and W, Q, n, R1, R2, R3, U1-U5 have the meanings given in the description. The compounds of formula I are TRPV1 antagonists and are useful as active ingredients of pharmaceutical compositions for the treatment of pain and other conditions ameliorated by the inhibition of the vanilloid receptor TRPV1. 1.

  该发明揭示了以下式的化合物： 其中Y选自以下式的一组 而W、Q、n、R1、R2、R3、U1-U5的含义如描述中所给出。 该式化合物是TRPV1拮抗剂，可用作药物组合物的活性成分，用于治疗疼痛和其他通过抑制辣椒素受体TRPV1而改善的症状。
• Heterocyclic Betaines. XXII. Azinium(Azolium)4-Nitrobenzimidazolate Inner Salts and Their Derivatives with Several Interannular Spacers. Synthesis, Characterization and Antitrichomonal Activity.
  作者：Ermitas ALCALDE、Lluisa PEREZ-GARCIA、Immaculada DINARES、Jordi FRIGOLA

  DOI：10.1248/cpb.43.493

  日期：——

  The synthesis of an ensemble of pyridinium(imidazolium) 4-nitrobenzimidazolate betaines and their derivatives with several interannular linkages has been explored. Their antiprotozoal activity has also been examined.

  探索了吡啶鎓（咪唑鎓）4-硝基苯并咪唑酸酯甜菜碱及其衍生物与几个环间键合的合成。它们的抗原生动物活性也已被检查。
• IL-8 receptor antagonists
  申请人：SmithKline Beecham Corporation

  公开号：US06300325B1

  公开（公告）日：2001-10-09

  This invention relates to novel benzo-2-triazole substituted compounds, pharmaceutical compositions, processes for their preparation, and use thereof in treating IL-8, GRO&agr;, GRO&bgr;, GRO&ggr; and NAP-2 mediated diseases.

  本发明涉及新型苯并-2-三唑取代化合物、制备它们的药物组合物、制备过程以及将其用于治疗由IL-8、GROα、GROβ、GROγ和NAP-2介导的疾病。
• [EN] IL-8 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RECEPTEUR DE L'IL-8
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：WO1998032439A1

  公开（公告）日：1998-07-30

  (EN) This invention relates to novel compounds of Formula (I), and pharmaceutical compositions thereof, and methods of treatment of disease states mediated by the chemokine, Interleukin-8 (IL-8).(FR) La présente invention concerne de nouveaux composés de la formule (I) et les compositions pharmaceutiques dans lesquelles ils entrent, ainsi que des procédés permettant de traiter les maladies dont le médiateur est la chémokine, l'interleukine 8 (IL-8).

  这项发明涉及公式(I)的新化合物，以及其制药组合物和治疗由趋化因子Interleukin-8 (IL-8)介导的疾病状态的方法。