2-溴-1-(2-喹噁啉)乙酮 | 35970-57-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 2-溴-1-(2-喹噁啉)乙酮
• 英文名称: 2-bromoacetylquinoxaline
• 英文别名: 2-(Bromacetyl)chinoxalin；2-bromo-1-(quinoxalin-2-yl)ethanone；1-(quinoxalin-2-yl)-2-bromoethanone；Ethanone, 2-bromo-1-(2-quinoxalinyl)-；2-bromo-1-quinoxalin-2-ylethanone
• CAS: 35970-57-1
• 化学式: C₁₀H₇BrN₂O
• 分子量: 251.082
• InChiKey: HRIXVUVGGDZTQE-UHFFFAOYSA-N

物化性质

• 熔点：
  112-114 °C(Solv: methanol (67-56-1); water (7732-18-5))
• 沸点：
  335.9±27.0 °C(Predicted)
• 密度：
  1.622±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  42.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2933990090

SDS

Name:	2-Bromo-1-(2-quinoxalinyl)-1-ethanone 97% Material Safety Data Sheet
Synonym:
CAS:	35970-57-1

Section 1 - Chemical Product MSDS Name:2-Bromo-1-(2-quinoxalinyl)-1-ethanone 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
35970-57-1	2-Bromo-1-(2-quinoxalinyl)-1-ethanone	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 35970-57-1: 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 or liquid
Color: Not available.
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C10H7BrN2O
Molecular Weight: 251.08

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 35970-57-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-(2-quinoxalinyl)-1-ethanone - 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
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 35970-57-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 35970-57-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 35970-57-1 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：

  2-溴-1-(2-喹噁啉)乙酮 以 乙醇 为溶剂， 反应 2.0h， 生成 N-methyl-4-quinoxalin-2-yl-1,3-thiazole-2-carboxamide
  参考文献：
  名称：

  Sarodnick; Kempter, Pharmazie, 1983, vol. 38, # 12, p. 829 - 832

  摘要：

  DOI：
• 作为产物：
  描述：

  2-乙酰喹喔啉 在 pyridinium hydrobromide perbromide 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 16.0h， 以71.2%的产率得到2-溴-1-(2-喹噁啉)乙酮
  参考文献：
  名称：

  [EN] SUBSTITUTED 8 - AMINO - IMIDAZO [1, 2-A] PYRAZINES AS ANTIBACTERIAL AGENTS
  [FR] 8-AMINO-IMIDAZO[1,2-A]PYRAZINES SUBSTITUÉES EN TANT QU'AGENTS ANTIBACTÉRIENS

  摘要：

  本发明涉及式(I)的取代咪唑并[2-a]吡嗪类化合物，以及它们作为抗菌剂的用途。

  公开号：

  WO2012168733A1

文献信息

• [EN] SUBSTITUTED 8 - AMINO - IMIDAZO [1, 2-A] PYRAZINES AS ANTIBACTERIAL AGENTS<br/>[FR] 8-AMINO-IMIDAZO[1,2-A]PYRAZINES SUBSTITUÉES EN TANT QU'AGENTS ANTIBACTÉRIENS
  申请人：UCL BUSINESS PLC

  公开号：WO2012168733A1

  公开（公告）日：2012-12-13

  The present invention relates to substituted imidazofi,2-a]pyrazines of Formula (I) and their use as antibacterial agents.

  本发明涉及式(I)的取代咪唑并[2-a]吡嗪类化合物，以及它们作为抗菌剂的用途。
• 2- and 3-substituted imidazo[1,2-a]pyrazines as inhibitors of bacterial type IV secretion
  作者：James R. Sayer、Karin Walldén、Thomas Pesnot、Frederick Campbell、Paul J. Gane、Michela Simone、Hans Koss、Floris Buelens、Timothy P. Boyle、David L. Selwood、Gabriel Waksman、Alethea B. Tabor

  DOI：10.1016/j.bmc.2014.09.036

  日期：2014.11

  A novel series of 8-amino imidazo[1,2-a]pyrazine derivatives has been developed as inhibitors of the VirB11 ATPase HP0525, a key component of the bacterial type IV secretion system. A flexible synthetic route to both 2- and 3-aryl substituted regioisomers has been developed. The resulting series of imidazo[1,2-a]pyrazines has been used to probe the structure–activity relationships of these inhibitors

  一系列新型 8-氨基咪唑并[1,2- a ]吡嗪衍生物已被开发为 VirB11 ATPase HP0525（细菌 IV 型分泌系统的关键组成部分）的抑制剂。已开发出 2- 和 3- 芳基取代的区域异构体的灵活合成路线。由此产生的一系列咪唑并[1,2- a ]吡嗪已被用来探讨这些抑制剂的结构-活性关系，它们显示出作为抗菌剂的潜力。
• Design, Synthesis, and Biological Evaluation of a Series of Oxazolone Carboxamides as a Novel Class of Acid Ceramidase Inhibitors
  作者：Samantha Caputo、Simona Di Martino、Vincenzo Cilibrasi、Piero Tardia、Marco Mazzonna、Debora Russo、Ilaria Penna、Maria Summa、Sine Mandrup Bertozzi、Natalia Realini、Natasha Margaroli、Marco Migliore、Giuliana Ottonello、Min Liu、Peter Lansbury、Andrea Armirotti、Rosalia Bertorelli、Soumya S. Ray、Renato Skerlj、Rita Scarpelli

  DOI：10.1021/acs.jmedchem.0c01561

  日期：2020.12.24

  the sphingolipid family, a diversified class of bioactive molecules that mediate many biological processes ranging from cell structural integrity, signaling, and cell proliferation to cell death. In the effort to expand the structural diversity of the existing collection of AC inhibitors, a novel class of substituted oxazol-2-one-3-carboxamides were designed and synthesized. Herein, we present the

  酸性神经酰胺酶（AC）是一种半胱氨酸水解酶，在溶酶体神经酰胺，鞘脂家族的重要成员，一种多样化的生物活性分子的代谢中起着至关重要的作用，介导许多生物过程，介导许多生物学过程，包括细胞结构完整性，信号传导和细胞增殖细胞死亡。为了扩大现有AC抑制剂的结构多样性，设计并合成了一类新的取代的恶唑-2-一-3-羧酰胺类。在这里，我们介绍了我们最初的命中2-oxo-4-苯基-N-（4-苯基丁基）恶唑-3-羧酰胺8a和2-oxo-5-苯基-N-（4-苯基丁基）恶唑的化学优化-3-羧酰胺12a，从而鉴定出5- [4-氟-2-（1-甲基-4-哌啶基）苯基] -2-氧代-N-戊基-恶唑-3-羧酰胺32b为具有最佳物理化学作用的强力AC抑制剂以及代谢特性，在静脉和口服给药后，显示了靶标在人神经母细胞瘤SH-SY5Y细胞中的参与以及在小鼠中理想的药代动力学特征。32b丰富了有前途的先导化合物的库，因此可作为有用的药
• Piperazine derivatives for treatment of bacterial infections
  申请人：——

  公开号：US20040077655A1

  公开（公告）日：2004-04-22

  Piperazine derivatives and pharmaceutically acceptable derivatives thereof useful in methods of treatment of bacterial infections in mammals, particularly in man.

  哌嗪衍生物及其药用可接受衍生物在哺乳动物，特别是人类的细菌感染治疗方法中有用。
• Metallo 2,3-Disulfidothienoquinoxaline, 2,3-Disulfidothienopyridine, and 2-Sulfido-3-oxidothienoquinoxaline Complexes:  Synthesis and Characterization
  作者：Sharada P. Kaiwar、John K. Hsu、Anthony Vodacek、Glenn Yap、Louise M. Liable-Sands、Arnold L. Rheingold、Robert S. Pilato

  DOI：10.1021/ic961428v

  日期：1997.5.1

  The 2,3-disulfidothienoquinoxaline complexes of Cp2Mo and dppePd and the 2,3-disulfidothienopyridine complexes of Cp2Mo were obtained as products from the S-8 oxidation of the corresponding metallo-1,2-enedithiolate complexes. The analogous 2-sulfido-3-oxidothienoquinoxaline complexes of Cp2Ti, Cp2Mo, dppPd, and dppePt were prepared from 1-(quinoxalin-2-yl)-2-bromoethanone and the corresponding polysulfido complex. Both Cp2MoS2C10H4N2S} and Cp2MoSOC10H4N2S} have been characterized crystallographically. These complexes contain an extended planar ring where the metal is bound to substituents at the 2- and 3-positions of the thiophene ring. The oxidation products of the Cp2Mo derivatives all have EPR g values near 1.98 and Mo-97/95 hyperfine of less than or equal to 8.5 G. All of the complexes have a visible band assigned to an intraligand transition (IL). The excitation of a room-temperature DMSO solution of dppePtSOC10H4N2S} leads to an emission at 690 nm with a phi = 0.005. Lifetime measurements were best fit as the sum of two exponential decays with lifetimes of 6 and 0.3 ns.