4,5-二溴-2-苯基-2,3-二氢哒嗪-3-酮 | 14305-08-9

• 物质功能分类: 医药中间体 - 哒嗪类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 4,5-二溴-2-苯基-2,3-二氢哒嗪-3-酮
• 中文别名: 4,5-二溴-2-苯基-3-哒嗪酮
• 英文名称: 4,5-dibromo-2-phenylpyridazin-3(2H)-one
• 英文别名: 2-phenyl-4,5-dibromo-3(2H)-pyridazinone；2-phenyl-4,5-dibromopyridazin-3(2H)-one；4,5-dibromo-2-phenyl-3(2H)-pyridazinone；1-Phenyl-4,5-dibrom-6-pyridazon；1-Phenyl-4,5-dibrom-1H-6-pyridazon；4,5-dibromo-2-phenyl-2H-pyridazin-3-one；4,5-Dibrom-2-phenyl-2H-pyridazin-3-on；4,5-Dibrom-6-oxo-1-phenyl-6(1H)-pyridazon；2-Phenyl-4,5-dibrom-3(2H)-pyridazinon；SKI-257015；4,5-dibromo-2-phenylpyridazin-3-one
• CAS: 14305-08-9
• 化学式: C₁₀H₆Br₂N₂O
• 分子量: 329.978
• InChiKey: NQJXEMRMTOSSBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	4 5-Dibromo-2-phenyl-2 3-dihydropyridazin-3-one 97% Material Safety Data Sheet
Synonym:	4,5-Dibromo-2-phenylpyridazine-3-(2H)-on
CAS:	14305-08-9

Section 1 - Chemical Product MSDS Name:4 5-Dibromo-2-phenyl-2 3-dihydropyridazin-3-one 97% Material Safety Data Sheet
Synonym:4,5-Dibromo-2-phenylpyridazine-3-(2H)-on

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
14305-08-9	4,5-Dibromo-2-phenyl-2,3-dihydropyrida	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 14305-08-9: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 143 - 144 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H6Br2N2O
Molecular Weight: 330

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, acrid smoke and fumes, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 14305-08-9: UR6180000 LD50/LC50:
Not available.
Carcinogenicity:
4,5-Dibromo-2-phenyl-2,3-dihydropyridazin-3-one - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 14305-08-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 14305-08-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 14305-08-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4,5-二溴-2-苯基-2,3-二氢哒嗪-3-酮 在 三正丁胺 、 二氧化碳 、 氢氟酸 作用下， 以93%的产率得到4-bromo-5-fluoro-2-phenyl-3(2H)-pyridazinone
  参考文献：
  名称：

  一种一锅法合成氟代哒嗪酮的方法

  摘要：

  本发明公开了一种一锅法合成氟代哒嗪酮的新方法，将结构如式(I)所示的卤代哒嗪酮，结构如式(III)所示的三取代叔胺，加入反应容器中，于20～130℃温度下直接通入由三氟甲烷高温分解产生的二氧化碳和氟化氢气体，并在所述温度下搅拌反应，用薄层色谱跟踪反应结束后，冷却，反应液中加入适量二氯甲烷稀释，用柱层析分离纯化得到结构如式(II)所示的氟代哒嗪酮，其中，式(I)、(II)中的R及式(III)中的R1、R2、R3表示含碳原子数为1‑10的烷基，X为氯原子或溴原子。本发明不仅提供了一种一锅法合成氟代哒嗪酮的新方法，而且利用了可再生能源。

  公开号：

  CN106083731B
• 作为产物：
  描述：

  苯肼 在 乙醇 、 乙酸酐 作用下， 生成 4,5-二溴-2-苯基-2,3-二氢哒嗪-3-酮
  参考文献：
  名称：

  Bistrzycki; Simonis, Chemische Berichte, 1899, vol. 32, p. 535

  摘要：

  DOI：

文献信息

• Heilmittelchemische Studien in der heterocyclischen Reihe. 7. Mitteilung. Pyridazine IV. Derivate des cyclischen Chlormaleinsäure-phenylhydrazids
  作者：Kd. Meier、B. H. Ringier、J. Druey

  DOI：10.1002/hlca.19540370215

  日期：——

  The reaction between chloromaleic acid anhydride and phenylhydrazine is studied. The constitution of the two isomeric 1-phenyl-3-hydroxy-chloro-pyridazones-(6) is established. Starting with 1-phenyl-3-hydroxy-4-chloro-pyridazone-(6) some derivatives are prepared. Some of them show good analgesic activity.

  研究了氯马来酸酐与苯肼之间的反应。确定了两个异构的1-苯基-3-羟基-氯-哒唑酮-（6）的组成。从1-苯基-3-羟基-4-氯吡啶酮-（6）开始，制备了一些衍生物。其中一些显示出良好的止痛活性。
• Substituted pyridazinones
  申请人：Hepperle Michael

  公开号：US20050020594A1

  公开（公告）日：2005-01-27

  Disclosed are substituted pyridazinones that are useful for treating diseases and conditions caused or exacerbated by unregulated p38 MAP Kinase and/or TNF activity. Pharmaceutical composition containing the pyridazinone compounds, methods of preparing the compounds and methods of treatment using the compounds are also disclosed.

  公开了用于治疗由不受调控的p38 MAP激酶和/或TNF活性引起或加重的疾病和病况的替代吡啶并酮。还公开了含有吡啶并酮化合物的药物组合物、制备该化合物的方法以及使用该化合物进行治疗的方法。
• PYRIDAZINONES AND FURAN-CONTAINING COMPOUNDS
  申请人：Djaballah Hakim

  公开号：US20100210649A1

  公开（公告）日：2010-08-19

  The present invention is directed to pyridazinone compounds of formula (I) and furan compounds of formula (II), pharmaceutical compositions of compounds of formula (I) and (II), kits containing these compounds, methods of syntheses, and a method of treatment of a proliferative disease in a subject by administration of a therapeutically effective amount of a compound of formulae (I) or (II). Both classes of compounds were identified through screening of a collection of small molecule libraries.

  本发明涉及式(I)的吡啶二酮化合物和式(II)的呋喃化合物，以及式(I)和(II)化合物的制药组合物、包含这些化合物的试剂盒、合成方法，以及通过给予式(I)或(II)化合物的治疗有效量来治疗受体内增生性疾病的方法。这两类化合物是通过筛选小分子库的集合而确定的。
• Pyridazinones and furan-containing compounds
  申请人：Sloan-Kettering Institute For Cancer Research

  公开号：EP2518063A1

  公开（公告）日：2012-10-31

  The present invention is directed to pyridazinone compounds of formula (I) and furan compounds of formula (II), pharmaceutical compositions of compounds of formula (I) and (II), kits containing these compounds, methods of syntheses, and a method of treatment of a proliferative disease in a subject by administration of a therapeutically effective amount of a compound of formulae (I) or (II). Both classes of compounds were identified through screening of a collection of small molecule libraries.

  本发明涉及式(I)哒嗪酮化合物和式(II)呋喃化合物、式(I)和(II)化合物的药物组合物、含有这些化合物的试剂盒、合成方法以及通过施用治疗有效量的式(I)或(II)化合物治疗受试者增殖性疾病的方法。这两类化合物都是通过筛选一系列小分子化合物库确定的。
• Confirmation and prevention of halogen exchange: practical and highly efficient one-pot synthesis of dibromo- and dichloropyridazinones
  作者：Ji Zhang、Howard E. Morton、Jianguo Ji

  DOI：10.1016/j.tetlet.2006.10.009

  日期：2006.12

  Commercially available anilines were converted by a two step, one-pot process to the corresponding pyridazinones in good to excellent yields. During the process research, a significant halogen exchange was confirmed and prevented which allowed the process to be scaled to multikilogram quantities. (c) 2006 Elsevier Ltd. All rights reserved.