6-(溴甲基)-3,4-二氢-2H-1,5-苯并二氧 | 499770-96-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 6-(溴甲基)-3,4-二氢-2H-1,5-苯并二氧
• 英文名称: 6-(bromomethyl)-3,4-dihydro-2H-benzo[b][1,4]dioxepine
• 英文别名: 6-(bromomethyl)-3,4-dihydro-1,5-benzodioxepin；6-(bromomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• CAS: 499770-96-6
• 化学式: C₁₀H₁₁BrO₂
• 分子量: 243.1
• InChiKey: QDRNTKFXSFDJCH-UHFFFAOYSA-N

物化性质

• 沸点：
  312.2±21.0 °C(Predicted)
• 密度：
  1.468±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

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

SDS

Name:	6-(Bromomethyl)-3 4-dihydro-2h-1 5-benzodioxepine 97% Material Safety Data Sheet
Synonym:
CAS:	499770-96-6

Section 1 - Chemical Product MSDS Name:6-(Bromomethyl)-3 4-dihydro-2h-1 5-benzodioxepine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
499770-96-6	6-(Bromomethyl)-3,4-dihydro-2H-1,5-ben	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:
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# 499770-96-6: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 78.3 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: C10H11BrO2
Molecular Weight: 243.1

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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, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 499770-96-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-(Bromomethyl)-3,4-dihydro-2H-1,5-benzodioxepine - 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# 499770-96-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 499770-96-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 499770-96-6 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：

  6-(溴甲基)-3,4-二氢-2H-1,5-苯并二氧 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 potassium carbonate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 生成 N-((3,4-dihydro-2H-benzo[b][1,4]dioxepin-6-yl)methyl)-N-(2-(methylamino)-2-oxoethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxamide
  参考文献：
  名称：

  2,4-1H-咪唑甲酰胺作为有效和选择性 TAK1 抑制剂的发现

  摘要：

  在这里，我们报告了 2,4-1 H-咪唑甲酰胺作为转化生长因子 β 活化激酶 1 (TAK1) 的新型、生化有效和激酶组选择性抑制剂的发现。对目标进行 DNA 编码的化学文库 (DECL) 筛选。命中分析后，确定了一组化合物，其基于中心 pyrrole-2,4-1 H-二甲酰胺支架，显示出显着的激酶组选择性。与相应咪唑的支架跳跃导致生化效力增加。接下来，X 射线晶体学显示与其他 TAK1 抑制剂相比具有明显的结合模式。发现苄酰胺相对于核心铰链结合咪唑呈垂直方向。此外，在激酶铰链区观察到不寻常的酰胺翻转。使用基于结构的药物设计 (SBDD)，吡咯烷酰胺和甘氨酸的关键取代导致生化效力显着提高。

  DOI：

  10.1021/acsmedchemlett.0c00547

文献信息

• NOVEL INHIBITORS
  申请人：Heiser Ulrich

  公开号：US20110262388A1

  公开（公告）日：2011-10-27

  Novel heterocyclic derivatives as inhibitors of glutaminyl cyclase (QC, EC 2.3.2.5). QC catalyzes the intramolecular cyclization of N-terminal glutamine residues into pyroglutamic acid (5-oxo-prolyl, pGlu*) under liberation of ammonia and the intramolecular cyclization of N-terminal glutamate residues into pyroglutamic acid under liberation of water.

  新型杂环衍生物作为谷氨酰胺环化酶（QC，EC 2.3.2.5）的抑制剂。QC催化N-末端谷氨酸残基的分子内环化，生成丙氨酸内酰胺（5-氧代脯氨酰，pGlu*），同时释放氨气，以及N-末端谷氨酸残基的分子内环化，生成丙氨酸内酰胺，同时释放水。
• PYRROLIDINE DERIVATIVES FOR THE TREATMENT OF A DISEASE DEPENDING ON THE ACTIVITY OF RENIN
  申请人：Breitenstein Werner

  公开号：US20100087427A1

  公开（公告）日：2010-04-08

  Novel 3-mono-, 3,4-di- and 3,4,4,-tri-substituted pyrrolidine compounds, these compounds for use in the diagnostic and therapeutic treatment of a warm-blooded animal, especially for the treatment of a disease (=disorder) that depends on inappropriate activity of renin; the use of a compound of that class for the preparation of a pharmaceutical formulation for the treatment of a disease that depends on inappropriate activity of renin; the use of a compound of that class in the treatment of a disease that depends on inappropriate activity of renin; pharmaceutical formulations comprising a said substituted pyrrolidine compound, and/or a method of treatment comprising administering a said substituted pyrrolidine compound, a method for the manufacture of said substituted pyrrolidine compounds, and novel intermediates and partial steps for their synthesis are described. The substituted pyrrolidine compounds are especially of the formula I wherein the substituents are as described in the specification.

  小说3-单一、3,4-二和3,4,4-三取代吡咯烷化合物，这些化合物用于诊断和治疗温血动物，特别是用于治疗依赖于肾素不适当活性的疾病（=失调）；该类化合物用于制备用于治疗依赖于肾素不适当活性的疾病的制药配方；该类化合物用于治疗依赖于肾素不适当活性的疾病；包括所述取代吡咯烷化合物的制药配方和/或包括给予所述取代吡咯烷化合物的治疗方法，以及描述了制备所述取代吡咯烷化合物的新型中间体和部分步骤。所述取代吡咯烷化合物特别是公式I的取代基如说明书所述。
• Inhibitors
  申请人：Heiser Ulrich

  公开号：US08541596B2

  公开（公告）日：2013-09-24

  Novel heterocyclic derivatives as inhibitors of glutaminyl cyclase (QC, EC 2.3.2.5). QC catalyzes the intramolecular cyclization of N-terminal glutamine residues into pyroglutamic acid (5-oxo-prolyl, pGlu*) under liberation of ammonia and the intramolecular cyclization of N-terminal glutamate residues into pyroglutamic acid under liberation of water.

  新型杂环衍生物作为谷氨酰环化酶（QC，EC 2.3.2.5）的抑制剂。QC催化N-末端谷氨酰残基向内环化成为吡二酰氨基酸（5-氧代-脯氨酰基，pGlu*），并释放氨，以及N-末端谷氨酸残基向内环化成为吡二酰氨基酸，并释放水。
• INHIBITORS OF GLUTAMINYL CYCLASE
  申请人：Probiodrug AG

  公开号：EP2560953B1

  公开（公告）日：2016-01-06
• US8541596B2
  申请人：——

  公开号：US8541596B2

  公开（公告）日：2013-09-24