4,5-二氯-2-(4-甲基苯基)-2,3-二氢哒嗪-3-酮 | 33098-21-4

• 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: 4,5-二氯-2-(4-甲基苯基)-2,3-二氢哒嗪-3-酮
• 英文名称: 4,5-dichloro-2-p-tolyl-2H-pyridazin-3-one
• 英文别名: 4,5-dichloro-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one；SKI-257016；4,5-Dichlor-2-p-tolyl-pyridazin-3-on；1-p-Tolyl-4,5-dichlor-6-pyridazon；4,5-dichloro-2-(4-methylphenyl)pyridazin-3-one
• CAS: 33098-21-4
• 化学式: C₁₁H₈Cl₂N₂O
• mdl: MFCD00135290
• 分子量: 255.103
• InChiKey: OWPCMQKRJFNLHF-UHFFFAOYSA-N

物化性质

• 熔点：
  144 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 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

SDS

Name:	4 5-Dichloro-2-(4-methylphenyl)-2 3-dihydropyridazin-3-one 97% Material Safety Data Sheet
Synonym:	4,5-Dichloro-2-(4-tolyl)pyridazine-3(2H)-on
CAS:	33098-21-4

Section 1 - Chemical Product MSDS Name:4 5-Dichloro-2-(4-methylphenyl)-2 3-dihydropyridazin-3-one 97% Material Safety Data Sheet
Synonym:4,5-Dichloro-2-(4-tolyl)pyridazine-3(2H)-on

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
33098-21-4	4,5-Dichloro-2-(4-methylphenyl)-2,3-di	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# 33098-21-4: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 144 - 146 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: C11H8Cl2N2O
Molecular Weight: 255

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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:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 33098-21-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4,5-Dichloro-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one - Not listed by ACGIH, IARC, or NTP.

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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# 33098-21-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 33098-21-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 33098-21-4 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：

  4,5-二氯-2-(4-甲基苯基)-2,3-二氢哒嗪-3-酮 以68%的产率得到
  参考文献：
  名称：

  PEI, WEN;LIN, CHENGJI;TIAN, GUANRONG, GAODEHN SYUEHSYAO XUASYUEH SYUEHBAO, 9,(1988) N 10, S. 1083-1084

  摘要：

  DOI：
• 作为产物：
  描述：

  3,4-二氯-5-羟基-5H-呋喃-2-酮 、 对甲基苯肼 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 6.0h， 生成 4,5-二氯-2-(4-甲基苯基)-2,3-二氢哒嗪-3-酮
  参考文献：
  名称：

  Design, synthesis and SAR analysis of novel potent and selective small molecule antagonists of NPBWR1 (GPR7)

  摘要：

  Novel smallmolecule antagonists ofNPBWR1 (GPR7) are herein reported. A high-throughput screening (HTS) of the Molecular Libraries-Small Molecule Repository library identified 5-chloro-4-(4-methoxyphenoxy)-2-(p-tolyl)pyridazin-3(2H)-one as a NPBWR1 hit antagonist with micromolar activity. Design, synthesis and structure-activity relationships study of the HTS-derived hit led to the identification of 5-chloro-2-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy) pyridazin-3(2H)-one lead molecule with sub-micromolar antagonist activity at the target receptor and high selectivity against a panel of therapeutically relevant off-target proteins. This lead molecule may provide a pharmacological tool to clarify the molecular basis of the in vivo physiological function and therapeutic utility of NPBWR1 in diverse disease areas including inflammatory pain and eating disorders. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.074

文献信息

• Late-stage diversification of biologically active pyridazinones via a direct C–H functionalization strategy
  作者：Wei Li、Zhoulong Fan、Kaijun Geng、Youjun Xu、Ao Zhang

  DOI：10.1039/c4ob02061h

  日期：——

  Divergent C–H functionalization reactions (arylation, carboxylation, olefination, thiolation, acetoxylation, halogenation, naphthylation) using a pyridazinone moiety as an internal directing group were successfully established. This approach offers a late-stage, ortho-selective diversification of a biologically active pyridazinone scaffold. Seven series of novel pyridazinone analogues were synthesized

  成功建立了使用哒嗪酮部分作为内部导向基团的不同的CH功能化反应（芳基化，羧化，烯化，硫醇化，乙酰氧基化，卤化，萘化）。该方法提供了具有生物活性的哒嗪酮支架的晚期，邻位选择性多样化。方便地合成了七个系列的新型哒嗪酮类似物，作为潜在分选酶A（SrtA）抑制剂的合成前体。
• Novel Imaging Agents for Fibrosis
  申请人：Tolleshaug Helge

  公开号：US20080292547A1

  公开（公告）日：2008-11-27

  The present invention provides a novel imaging agent suitable for the non-invasive visualization of fibrosis. A method for the preparation of the imaging agent is also provided by the invention, as well as a precursor for use in said method. Also provided is a pharmaceutical composition comprising the imaging agent and a kit for the preparation of the pharmaceutical. In a further aspect, use of the imaging agent for in vivo imaging and in the preparation of a medicament for the diagnosis of a condition in which LOX is upregulated is provided.

  本发明提供了一种新型成像剂，适用于无创可视化纤维化。该发明还提供了一种制备成像剂的方法，以及用于该方法的前体。还提供了一种包括成像剂的药物组合物和用于制备药物的工具包。在进一步方面，提供了使用成像剂进行体内成像和制备用于诊断LOX上调病症的药物的方法。
• Substituted 2-phenyl-3(2h)-pyridazinones
  申请人：Schohe-Loop Rudolf

  公开号：US20060004015A1

  公开（公告）日：2006-01-05

  The invention relates to substituted 2-phenyl-3(2h)-pyridazinones, to a method for the production thereof, and to their use as medicaments used in the prophylaxis and/or treatment of diseases in humans and/or animals.

  本发明涉及替代的2-苯基-3（2H）-吡啶嗪酮，其制备方法，以及其作为用于预防和/或治疗人类和/或动物疾病的药物的用途。
• 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。
• Substituierte 4-Fluorpyridaz-6-one
  申请人：BASF Aktiengesellschaft

  公开号：EP0102510A1

  公开（公告）日：1984-03-14

  57 Die Erfindung betrifft Verbindungen der allgemeinen Formel I in der R1 und R2 unabhängig voneinander Wasserstoff, Halogen, Nitro, Cyan, Acylamino, Hydroxi, Alkoxi, Aryloxi, Mercapto, Alkylthio, Arylthio, Hydroxicarbonyl, Alkoxicarbonyl, Aryloxicarbonyl, Aminocarbonyl, Hydroxisulfonyl, Alkylsulfonyl, Arylsulfonyl, Aminosulfonyl, Trifluormethyl oder ein gegebenenfalls substituierter aliphatischer, araliphatische, aromatischer oder heterocyclischer Rest und R3 ein gegebenenfalls substituierter aliphatischer, araliphatischer, aromatischer oder hererocyclischer Rest sind, der zur Verknüpfung mit einem optischen Aufheller- oder Farbstoffmolekül geeignet ist.

  57 本发明涉及通式 I 的化合物 其中 R1 和 R2 相互独立地为氢、卤素、硝基、氰基、酰氨基、羟基、烷氧基、芳氧基、巯基、烷硫基、芳硫基、羟基羰基、烷氧羰基、芳氧羰基、氨基羰基、羟基异磺酰基、烷基磺酰基、芳基磺酰基、氨基磺酰基、三氟甲基或任选取代的脂肪族、脂肪族、芳香族或杂环基，且 R3 为任选取代的脂肪族、脂肪族、芳香族或杂环基、三氟甲基或任选取代的脂肪族、脂肪芳香族、芳香族或杂环基，且 R3 是任选取代的脂肪族、脂肪芳香族、芳香族或杂环基，适合与光学增白剂或染料分子连接。