3,4-二氢-3,3-二甲基-(9ci)-2(1h)-喹噁啉酮 | 80636-30-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3,4-二氢-3,3-二甲基-(9ci)-2(1h)-喹噁啉酮
• 中文别名: 3.4-二氢-3.3-二甲基-2-(1H)喹喔啉；3,4-二氢-3,3-二甲基-2-(1H)喹喔啉
• 英文名称: 3,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
• 英文别名: 3,4-dihydro-3,3-dimethyl-1H-quinoxalin-2-one；3,3-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one；1,2,3,4-tetrahydro-3,3-dimethylquinoxalin-2-one；3,3-dimethyl-1,4-dihydroquinoxalin-2-one
• CAS: 80636-30-2
• 化学式: C₁₀H₁₂N₂O
• mdl: MFCD00186947
• 分子量: 176.218
• InChiKey: RDKNTOVJVFYGPA-UHFFFAOYSA-N

物化性质

• 熔点：
  135-136 °C
• 沸点：
  349.0±31.0 °C(Predicted)
• 密度：
  1.079±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  41.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 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
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3,3-Dimethyl-3,4-dihydro-1h-quinoxalin-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: 3,3-Dimethyl-3,4-dihydro-1h-quinoxalin-2-one
CAS number: 80636-30-2

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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.
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: C10H12N2O
Molecular weight: 176.2

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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.

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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：

  3,4-二氢-3,3-二甲基-(9ci)-2(1h)-喹噁啉酮 在 硫酸 、 硝酸 、 sodium hydroxide 作用下， 以 水 为溶剂， 反应 3.0h， 生成 3,3-dimethyl-6-nitro-3,4-dihydro-quinoxalin-2(1H)-one
  参考文献：
  名称：

  WO2007/89034

  摘要：

  公开号：
• 作为产物：
  描述：

  1-氟-2-硝基苯 在 palladium on activated charcoal 、 氢气 、 caesium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.0h， 生成 3,4-二氢-3,3-二甲基-(9ci)-2(1h)-喹噁啉酮
  参考文献：
  名称：

  [EN] SUBSTITUTED, SATURATED AND UNSATURATED N-HETEROCYCLIC CARBOXAMIDES AND RELATED COMPOUNDS FOR THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS
  [FR] CARBOXAMIDES N-HÉTÉROCYCLIQUES SUBSTITUÉS, SATURÉS ET INSATURÉS ET COMPOSÉS APPARENTÉS POUR LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES MÉDICAUX

  摘要：

  这项发明提供了替代的、饱和的和不饱和的N-杂环羧酰胺及相关化合物，含有这些化合物的组合物，医疗工具包，以及使用这些化合物和组合物治疗患者的医疗疾病，例如癌症、溶酶体贮积疾病、神经退行性疾病、炎症性疾病等的方法。

  公开号：

  WO2021055630A1
• 作为试剂：
  描述：

  邻苯二胺 、 2-溴-2-甲基丙酸乙酯 在 3,4-二氢-3,3-二甲基-(9ci)-2(1h)-喹噁啉酮 作用下， 以 乙醇 为溶剂， 以Upon hydrogenation in the presence of catalyst, 3,3-dimethyl-decahydroquinoxalin-2-one is formed which, when的产率得到3,3-二甲基八氢喹噁啉-2(1H)-酮
  参考文献：
  名称：

  Substituted 2-keto-1,4-diazacycloalkanes and UV-light-stabilized

  摘要：

  新型多取代2-酮基-1,4-二氮杂环烷是对于受紫外光（UV）降解影响的材料具有强大稳定性的稳定剂，特别是对于聚烯烃。本发明的环状2-酮化合物具有（a）在二氮杂环烷的N.sup.1和N.sup.4原子之间有一个固定的两个碳桥，环的其余部分具有两个或更多碳原子的可变长度桥，（b）在固定的两个碳桥中有一个N-相邻的酮基，以及（c）至少有一个二氮杂环烷的N.sup.4-相邻碳原子是多取代的，即具有两个可能被环化的取代基。包含（a）本发明的多取代2-酮基-1,4-二氮杂环烷和（b）先前的多取代2-酮基-1,4-二氮杂环烷的组合物，对于UV光具有优异的稳定性。

  公开号：

  US04190571A1

文献信息

• Some Aspects of the Azide-Alkyne 1,3-Dipolar Cycloaddition Reaction
  作者：N. T. Pokhodylo、M. A. Tupychak、O. Ya. Shyyka、M. D. Obushak

  DOI：10.1134/s1070428019090082

  日期：2019.9

  Some peculiar features of two most commonly used catalytic systems (Cul and CuSOVsodium ascorbate) controlling the regioselectivity of 1,3-dipolar cycloaddition of azides to terminal alkynes have been studied. Their potentialities, main disadvantages, and limitations have been demonstrated by a number of examples, including reactions of low-molecular-weight azides and alkynes containing heterocyclic

  研究了两种最常用的催化系统（Cul和CuSOV抗坏血酸钠）控制叠氮化物与末端炔烃的1,3-偶极环加成反应的区域选择性的某些特殊功能。通过许多实例证明了它们的潜力，主要缺点和局限性，包括低分子量叠氮化物和含有杂环取代基的炔烃的反应。讨论了在点击反应中使用新型试剂的可能性。
• A new facile, efficient synthesis and structure peculiarity of quinoxaline derivatives with two benzimidazole fragments
  作者：Vakhid A. Mamedov、Nataliya A. Zhukova、Victor V. Syakaev、Aidar T. Gubaidullin、Tat'yana N. Beschastnova、Dil'bar I. Adgamova、Aida I. Samigullina、Shamil K. Latypov

  DOI：10.1016/j.tet.2012.10.045

  日期：2013.1

  A highly efficient and versatile method for the synthesis of quinoxaline derivatives with two benzimidazole fragments have been developed on the basis of the ring contraction of 3-(benzimidazo-2-yl)quinoxalin-2(1H)-one with 1,2-diaminobenzene and its various types of substituted and condensed derivatives. Owing to the inter- and intramolecular processes, involving self association, proton exchange

  基于3-（苯并咪唑-2-基）喹喔啉-2（1 H）-与1,2-的环收缩，已开发出一种高效且通用的具有两个苯并咪唑片段的喹喔啉衍生物的合成方法。二氨基苯及其各种类型的取代和稠合衍生物。由于分子间和分子内过程，涉及桥联和相邻碳原子的大多数双-苯并咪唑基喹喔啉信号的几种形式之间的自缔合，质子交换，构象和/或互变异构交换，且NMR光谱中的苯并咪唑片段变宽。苯并咪唑片段与分子的喹喔啉核心之间的共轭作用比喹喔啉衍生物（10c）与其噻二唑[ f ]-（17）和吡咯并[ a ]-（19）环化了衍生物，导致整个分子的平面度更大。
• 2-Keto-1,4-diazacycloalkanes
  申请人：The B. F. Goodrich Company

  公开号：US04292240A1

  公开（公告）日：1981-09-29

  Novel polysubstituted 2-keto-1,4-diazacycloalkanes are powerful stabilizers for materials subject to ultraviolet (UV) light degradation, particularly for polyolefins. The cyclic 2-keto compounds of this invention have (a) a fixed two-carbon bridge between the N.sup.1 and N.sup.4 atoms of the diaza ring, the remaining portion of the ring having a variable length bridge of two or more carbon atoms, (b) an N-adjacent carbonyl in the fixed two-carbon bridge, and (c) at least one N.sup.4 -adjacent carbon atom of the diaza ring is polysubstituted, that is, has two substituents which may be cyclizable. Compositions containing (a) the polysubstituted 2-keto-1,4-diazacycloalkanes of this invention, and (b) prior art polysubstituted 2-keto-1,4-diazacycloalkanes, exhibit excellent stability to UV light.

  新型多取代2-酮-1,4-二氮杂环烷类化合物是对受紫外光降解影响的材料具有强大稳定作用的稳定剂，特别适用于聚烯烃。本发明的环状2-酮化合物具有以下特征：(a) 在二氮杂环的N.sup.1和N.sup.4原子之间有一个固定的两碳桥，环的其余部分具有长度可变的两个或更多碳原子的桥，(b) 在固定的两碳桥中有一个N-邻近的酮基，以及(c) 至少一个二氮杂环的N.sup.4-邻近碳原子是多取代的，即具有两个可能被环化的取代基。含有本发明的多取代2-酮-1,4-二氮杂环烷类化合物和先前技术的多取代2-酮-1,4-二氮杂环烷类化合物的组合物对紫外光具有出色的稳定性。
• Antagonist, Partial Agonist, and Full Agonist Imidazo[1,5-a]quinoxaline Amides and Carbamates Acting through the GABAA/Benzodiazepine Receptor
  作者：Ruth E. TenBrink、Wha B. Im、Vimala H. Sethy、Andrew H. Tang、Don B. Carter

  DOI：10.1021/jm00032a008

  日期：1994.3

  carbamates, represent a new series of compounds which bind with high affinity to the GABAA/benzodiazepine receptor. These compounds exhibit a wide range of intrinsic efficacies as measured by [35S]TBPS binding ratios. The synthesis of 1a begins with the addition of DL-glutamic acid to 1-fluoro-2-nitrobenzene, followed by reduction of the nitro group and subsequent ring closure to form 3-(carbethoxymethyl)-1

  （4RS）-1-（5-环丙基-1,2-，4-恶二唑-3-基）-12,12a-二羟基咪唑并[1,5-a]吡咯并[2,1-c]喹喔啉-10（11H） ）-一（1a），5-苯甲酰基-3-（5-环丙基-1,2,4-恶二唑-3-基）-4,5-二氢咪唑并[1,5-a]喹喔啉（13b）和叔叔（4S）-12,12a-二氢咪唑并[1,5-a]吡咯并[2,1-c]喹喔啉-1-羧酸（1e）以及其他咪唑并[1,5-a]喹喔啉酰胺和氨基甲酸酯代表了一系列与GABAA /苯并二氮杂receptor受体具有高亲和力的化合物。通过[35S] TBPS结合比测量，这些化合物具有广泛的内在功效。1a的合成开始于将DL-谷氨酸添加到1-氟-2-硝基苯中，然后还原硝基并随后闭环形成3-（羧乙氧基甲基）-1,2,3,4-四氢喹喔啉-2-one，然后进行第二个环闭合，得到（4RS）-1，以5-二氧-1,2,3,4,5,6-六氢吡咯并[1
• Androgen receptor modulator compounds and methods
  申请人：Ligand Pharmaceuticals, Inc.

  公开号：US06462038B1

  公开（公告）日：2002-10-08

  Compounds, pharmaceutical compositions, and methods for modulating processes mediated by steroid receptors. In particular, preparation and methods of use of non-steroidal compounds and compositions that are agonists, partial agonists, and antagonists for the androgen receptor (AR) are described. Further, described are the methods of making and use of critical intermediates including a stereoselective synthetic route to intermediates for the AR modulators.

  化合物、药物组合物和调节类固醇受体介导过程的方法。具体描述了非类固醇化合物和组合物的制备和使用方法，这些化合物和组合物是雄激素受体（AR）的激动剂、部分激动剂和拮抗剂。此外，还描述了制备和使用关键中间体的方法，包括用于AR调节剂的立体选择性合成路线。