3,4-二氢-2H-1,5-苯并二氧-7-基硼酸 | 279261-89-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,4-二氢-2H-1,5-苯并二氧-7-基硼酸
• 中文别名: 3,4-二氢-2H-苯并[1,4]二氧庚烷-7硼酸；3,4-二氢-2H-1,5-苯并二噁英-7-硼酸；3,4-二氢-2H-1,5-苯并二氧杂卓-7-硼酸；(3,4-二氢-2H-苯并[B][1,4]二氧杂卓-7-基)硼酸
• 英文名称: 3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-ylboronic acid
• 英文别名: 3,4-Dihydro-2H-1,5-benzodioxepin-7-ylboronic acid
• CAS: 279261-89-1
• 化学式: C₉H₁₁BO₄
• 分子量: 193.995
• InChiKey: CSNCBPVLUIFJOS-UHFFFAOYSA-N

物化性质

• 熔点：
  150 °C
• 密度：
  1.29±0.1 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.47
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  58.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099
• 安全说明：
  S26,S37/39
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338+P310,P332+P313,P362,P403+P233,P405,P501
• 危险品运输编号：
  1759
• 危险性描述：
  H315,H318,H335

SDS

Name:	3 4-Dihydro-2h-1 5-benzodioxepin-7-ylboronic acid 90+% Material Safety Data Sheet
Synonym:
CAS:	279261-89-1

Section 1 - Chemical Product MSDS Name:3 4-Dihydro-2h-1 5-benzodioxepin-7-ylboronic acid 90+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
279261-89-1	3,4-Dihydro-2H-1,5-benzodioxepin-7-ylb	90+%	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# 279261-89-1: 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
Color: off-white
Odor: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 133 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: C9H11BO4
Molecular Weight: 193.99

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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, alcohols.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, oxides of boron.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 279261-89-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dihydro-2H-1,5-benzodioxepin-7-ylboronic acid - 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# 279261-89-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 279261-89-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 279261-89-1 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：

  3,4-二氢-2H-1,5-苯并二氧-7-基硼酸 、 methyl 2-(4-((4-bromo-5-(4-(trifluoromethoxy)phenyl)thiazol-2-yl)methoxy)-2-methylphenoxy)acetate 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 乙二醇二甲醚 、 乙醇 、 水 为溶剂， 反应 0.08h， 生成
  参考文献：
  名称：

  新型的双芳基取代的噻唑和恶唑类化合物是高活性和选择性的过氧化物酶体增殖物激活受体δ激动剂。

  摘要：

  从高通量筛选到高效和选择性的过氧化物酶体增殖物激活受体δ（PPARδ）激动剂的发现，合成和优化了化合物1。详细介绍了该系列中的合成和构效关系。基于通用的PPAR药效团模型示意图，支架1将其分为头基，接头和尾基，并使用体外PPAR反式激活分析对PPAR激活进行了优化。有效和选择性的PPARδ活化需要一个（2-甲基苯氧基）乙酸头基，一个柔性连接基和一个带有两个疏水性芳基取代基的五元杂芳族中心环。这些芳基取代基的微调导致了一系列高效且选择性的化合物（例如化合物38c）在小鼠体内表现出出色的药代动力学特性。在体内急性给药模型中，该阵列的选定成员显示出可诱导丙酮酸脱氢酶激酶4（PDK4）和解偶联蛋白3（UCP3）的表达，这些基因已知参与能量稳态并受其调节。骨骼肌中的PPARδ。

  DOI：

  10.1021/jm9007399

文献信息

• [EN] HETEROCYCLIC COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES ET PROCÉDÉS D'UTILISATION
  申请人：MEDIVATION TECHNOLOGIES INC

  公开号：WO2015058084A1

  公开（公告）日：2015-04-23

  The present application discloses compounds that are inhibitors of Btk, compounds that are inhibitors of ΡΒΚδ, and compounds that are dual inhibitors of both Btk and PI3Kδ. Also described are methods for synthesizing such inhibitors and methods for using such inhibitors for the treatment of diseases wherein inhibition of Btk and PI3Kδ provides a therapeutic benefit to a patient having the disease.

  本申请公开了抑制Btk的化合物、抑制ΡΒΚδ的化合物，以及既是Btk又是PI3Kδ的双重抑制剂的化合物。还描述了合成这些抑制剂的方法，以及利用这些抑制剂治疗疾病的方法，其中抑制Btk和PI3Kδ对患有该疾病的患者提供治疗益处。
• [EN] NOVEL COMPOUNDS AS PHARMACEUTICAL AGENTS<br/>[FR] DERIVES PYRAZOLO CONDENSES
  申请人：LILLY CO ELI

  公开号：WO2004050659A1

  公开（公告）日：2004-06-17

  The current invention relates to compounds of the formula:(Ia) and the pharmaceutically acceptable salts thereof and their use as TGF-beta signal transduction inhibitors for treating cancer and other diseases in a patient in need thereof by administration of said compounds.

  目前的发明涉及以下式(Ia)的化合物及其药用盐，以及它们作为TGF-beta信号传导抑制剂用于治疗患有癌症和其他疾病的患者的用途，通过给予这些化合物进行治疗。
• Novel compounds as pharmaceutical agents
  申请人：Beight Wade Douglas

  公开号：US20060058295A1

  公开（公告）日：2006-03-16

  The current invention relates to compounds of the formula: (Ia) and the pharmaceutically acceptable salts thereof and their use as TGF-beta signal transduction inhibitors for treating cancer and other diseases in a patient in need thereof by administration of said compounds.

  本发明涉及以下化合物的公式：（Ia），以及其药学上可接受的盐，并通过给予该化合物的途径将其用作TGF-beta信号转导抑制剂，以治疗患有癌症和其他疾病的患者。
• APOPTOSIS SIGNAL-REGULATING KINASE 1 INHIBITORS
  申请人：Chang Edcon

  公开号：US20110077235A1

  公开（公告）日：2011-03-31

  The present invention relates to apoptosis signal-regulating kinase 1 (“ASK1”) inhibiting compounds of the formula (I); wherein the variables are as defined herein. The invention also relates to pharmaceutical compositions, kits and articles of manufacture comprising such compounds; methods and intermediates useful for making the compounds; and methods of using said compounds.

  本发明涉及公式(I)的凋亡信号调节激酶1（“ASK1”）抑制化合物；其中变量如本文所定义。本发明还涉及包含此类化合物的制药组合物、试剂盒和制造物品；制造该化合物有用的方法和中间体；以及使用该化合物的方法。
• Compounds as pharmaceutical agents
  申请人：Eli Lilly and Company

  公开号：US07405299B2

  公开（公告）日：2008-07-29

  The current invention relates to compounds of the formula: (Ia) and the pharmaceutically acceptable salts thereof and their use as TGF-beta signal transduction inhibitors for treating cancer and other diseases in a patient in need thereof by administration of said compounds.

  本发明涉及公式（Ia）的化合物及其药学上可接受的盐，并且通过给患者使用这些化合物，作为TGF-beta信号转导抑制剂来治疗癌症和其他疾病。