2-溴吡啶 N-氧化物盐酸盐 | 80866-91-7

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2-溴吡啶 N-氧化物盐酸盐
• 中文别名: 2-溴吡啶氧化物盐酸盐；2-溴吡啶N-氧化物盐酸盐；2-溴吡啶-N-氧化物盐酸盐；2-溴吡啶正氧化物盐酸盐；2-溴吡啶氮氧化物盐酸盐
• 英文名称: 2-bromopyridine N-oxide hydrochloride
• 英文别名: 2-bromopyridine-1-oxide hydrochloride；2-bromo-1-oxidopyridin-1-ium;hydron;chloride
• CAS: 80866-91-7
• 化学式: C₅H₄BrNO*ClH
• mdl: MFCD00012804
• 分子量: 210.458
• InChiKey: FRYPQGMFDZBQEW-UHFFFAOYSA-N

物化性质

• 熔点：
  131-134 °C(lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.79
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.5
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25,S26,S37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2933399090
• 储存条件：
  室温

SDS

Name:	2-Bromopyridine-N-oxide hydrochloride 97% Material Safety Data Sheet
Synonym:	2-Bromopyridine 1-oxide hydrochlorid
CAS:	80866-91-7

Section 1 - Chemical Product MSDS Name:2-Bromopyridine-N-oxide hydrochloride 97% Material Safety Data Sheet
Synonym:2-Bromopyridine 1-oxide hydrochlorid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
80866-91-7	2-Bromopyridine-N-oxide hydrochloride	97	279-594-0

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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Use with adequate ventilation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 80866-91-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: off-white
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 131.00 - 134.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C5H4BrNO.HCl
Molecular Weight: 210.46

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, acid chlorides, acid anhydrides.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 80866-91-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromopyridine-N-oxide hydrochloride - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 80866-91-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80866-91-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80866-91-7 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-溴吡啶 N-氧化物盐酸盐 在 四氢化物钛 作用下， 以 四氢呋喃 为溶剂， 反应 0.25h， 以97%的产率得到2-溴吡啶
  参考文献：
  名称：

  Titanium(0) Reagents; 2. A Selective and Efficient Deoxygenation of Halogen Containing HeteroaromaticN-Oxides

  摘要：

  在成功地通过钛(0)还原非官能化的杂芳香族N-氧化物后，我们将此方法应用于卤化芳香族N-氧化物，得到了去氧的卤代衍生物，产率为90-95%。

  DOI：

  10.1055/s-1987-28152
• 作为试剂：
  描述：

  2-溴吡啶 N-氧化物盐酸盐 、 2,2-二甲基-6-硝基-3,4-二氢-2H-1,4-苯并恶嗪 在 2-溴吡啶 N-氧化物盐酸盐 作用下， 以50的产率得到2,2-二甲基-6-硝基-4-(1-氧代吡啶-1-鎓-2-基)-3H-1,4-苯并恶嗪
  参考文献：
  名称：

  Chem. Pharm. Bull. 1996, 44, 103-114

  摘要：

  DOI：

文献信息

• Novel Potassium Channel Activators: Synthesis and Structure-Activity Relationship Studies of 3,4-Dihydro-2H-1,4-benzoxazine Derivatives.
  作者：Yuzo MATSUMOTO、Ryuji TSUZUKI、Akira MATSUHISA、Kazuhisa TAKAYAMA、Toru YODEN、Wataru UCHIDA、Masaharu ASANO、Shigeo FUJITA、Isao YANAGISAWA、Takashi FUJIKURA

  DOI：10.1248/cpb.44.103

  日期：——

  Strong potassium channel-activating effects were found among a series of novel 4-substituted 3, 4-dihydro-2H-1, 4-benzoxazine derivatives. The key step in preparation was the nucleophilic substitution of 3, 4-dihydro-2H-1, 4-benzoxazine (3) with activated halogenopyridines, such as halogenopyridine N-oxides (15a-c) and the borane adduct (15d) of 4-bromopyridine. Structure-activity relationship studies identified 2-(3, 4-dihydro-2, 2-dimethyl-6-nitro-2H-1, 4-benzoxazin-4-yl)pyridine-1-oxide (16a : YM934) as the optimal compound. This compound (16a) showed a more potent oral antihypertensive effect than cromakalim in conscious spontaneously hypertensive rats.

  在一系列新型的4-取代3,4-二氢-2H-1,4-苯并氧氮杂䓬衍生物中，发现了强烈的钾通道激活效应。制备的关键步骤是用3,4-二氢-2H-1,4-苯并氧氮杂䓬（3）与活性卤代吡啶进行亲核取代反应，例如卤代吡啶N-氧化物（15a-c）和4-溴吡啶的硼烷加合物（15d）。构效关系研究表明，2-（3,4-二氢-2,2-二甲基-6-硝基-2H-1,4-苯并氧氮杂䓬-4-基）吡啶-1-氧化物（16a：YM934）为最佳化合物。该化合物（16a）在清醒的自发性高血压大鼠中显示出比克罗卡林更强的口服降压效果。
• 3,4-Di-substituted cyclobutene-1,2-diones as CXC-chemokine receptor ligands
  申请人：Schering Corporation

  公开号：US20040106794A1

  公开（公告）日：2004-06-03

  There are disclosed compounds of the formula 1 or a pharmaceutically acceptable salt or solvate thereof which are useful for the treatment of chemokine-mediated diseases such as acute and chronic inflammatory disorders and cancer.

  这里公开了用于治疗诸如急性和慢性炎症性疾病以及癌症的趋化因子介导疾病的公式1化合物或其药用可接受的盐或溶剂。
• 3,4-dihydro-2H-1,4-benzoxazine derivatives and pharmaceutical
  申请人：Yamanouchi Pharmaceutical Co., Ltd.

  公开号：US05420126A1

  公开（公告）日：1995-05-30

  Novel benzoxazine derivatives of the formula (I): ##STR1## are provided as well as their pharmaceutically acceptable salts and a method for their use as potassium channel activating agents 2-(3,4-Dihydro-2, 2-dimethyl-6-phenylsulfonyl-2H-1,4-benzoxazin-4-yl)pyridine N-oxide is illustrative of a benzoxazine derivative of formula (I). Also provided are intermediate compounds such as those of formula (II): ##STR2##

  提供了一种新颖的苯并恶唑衍生物，其化学公式为(I): ##STR1##，以及它们的药用可接受盐和一种方法，用于将它们用作激活钾通道的剂2-(3,4-二氢-2,2-二甲基-6-苯磺酰基-2H-1,4-苯并恶唑-4-基)吡啶N-氧化物是公式(I)的苯并恶唑衍生物的示例。还提供了诸如公式(II)的中间化合物:##STR2##
• [EN] THIADIAZOLEDIOXIDES AND THIADIAZOLEOXIDES AS CXC- AND CC-CHEMOKINE RECEPTOR LIGANDS<br/>[FR] THIADIAZOLEDIOXYDES ET THIADIAZOLEOXIDES CONVENANT COMME LIGANDS DES RECEPTEURS DES CXC- ET CC-CHIMIOKINES
  申请人：PHARMACOPEIA INC

  公开号：WO2004033440A1

  公开（公告）日：2004-04-22

  Disclosed are novel compounds of the formula (IA) and the pharmaceutically acceptable salts and solvates thereof. Examples of groups comprising Substituent A include heteroaryl, aryl, heterocycloalkyl, cycloalkyl, aryl, alkynyl, alkenyl, aminoalkyl, alkyl or amino. Examples of groups comprising Substituent B include aryl and heteroaryl. Also disclosed is a method of treating a chemokine mediated diseases, such as, cancer, angiogenisis, angiogenic ocular diseases, pulmonary diseases, multiple sclerosis, rheumatoid arthritis, osteoarthritis, stroke and cardiac reperfusion injury, acute pain, acute and chronic inflammatory pain, and neuropathic pain using a compound of formula (IA).

  披露了公式（IA）的新颖化合物以及其中医药可接受的盐和溶剂化物。包含取代基A的基团示例包括杂芳基、芳基、杂环烷基、环烷基、芳基、炔基、烯基、氨基烷基、烷基或氨基。包含取代基B的基团示例包括芳基和杂芳基。还披露了一种治疗趋化因子介导的疾病的方法，例如，癌症、血管生成、血管生成性眼病、肺病、多发性硬化症、类风湿性关节炎、骨关节炎、中风和心脏再灌注损伤、急性疼痛、急性和慢性炎症性疼痛，以及使用公式（IA）的化合物的神经性疼痛。
• [EN] THIADIAZOLES AS CXC- AND CC- CHEMOKINE RECEPTOR LIGANDS<br/>[FR] UTILISATION DE THIADIAZOLES COMME LIGANDS DES RECEPTEURS AUX CHIMIOKINES CXC ET CC
  申请人：SCHERING CORP

  公开号：WO2005066147A1

  公开（公告）日：2005-07-21

  Disclosed are novel compounds of Formula (IA) and the pharmaceutically acceptable salts and solvates thereof. Examples of groups comprising Substituent A include heteroaryl, aryl, heterocycloalkyl, cycloalkyl, aryl, alkynyl, alkenyl, aminoalkyl, alkyl or amino. Examples of groups comprising Substituent B include aryl and heteroaryl. Also disclosed is a method of treating a chemokine mediated diseases, such as, cancer, angiogenisis, angiogenic ocular diseases, pulmonary diseases, multiple sclerosis, rheumatoid arthritis, osteoarthritis, stroke and ischemia reperfusion injury, pain (e.g., acute pain, acute and chronic inflammatory pain, and neuropathic pain) using a compound of Formula (IA).

  公开了公式(IA)的新颖化合物及其药用可接受的盐和溶剂化物。包含代位基A的组群示例包括杂芳基、芳基、杂环烷基、环烷基、芳基、炔基、烯基、氨基烷基、烷基或氨基。包含代位基B的组群示例包括芳基和杂芳基。还公开了一种治疗趋化因子介导疾病的方法，例如，使用公式(IA)的化合物治疗癌症、血管生成、血管生成性眼病、肺病、多发性硬化症、类风湿性关节炎、骨关节炎、中风和缺血再灌注损伤、疼痛(例如，急性疼痛、急性和慢性炎症性疼痛和神经性疼痛)。

表征谱图