2-溴-1-(2,3-二氢-1,4-苯并二氧)乙酮 | 4629-54-3

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酮
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 中文名称: 2-溴-1-(2,3-二氢-1,4-苯并二氧)乙酮
• 中文别名: 2-溴-1-(2,3-二氢-1,4-苯并二恶烷-6-基)乙酮；2-溴-1-(2,3-二氢-1,4-苯并二氧六环)乙酮；2-溴-1-(2,3-二氢苯并[B][1,4]二口恶烷基)乙酮
• 英文名称: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• 英文别名: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one；2-bromo-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanone；1-(2H,3H-benzo[e]1,4-dioxin-6-yl)-2-bromoethan-1-one
• CAS: 4629-54-3
• 化学式: C₁₀H₉BrO₃
• mdl: MFCD00099402
• 分子量: 257.084
• InChiKey: CSSHRKYOZTZFCX-UHFFFAOYSA-N

物化性质

• 熔点：
  115 °C
• 沸点：
  360.6±42.0 °C(Predicted)
• 密度：
  1.576±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099
• 危险品运输编号：
  UN 3261
• 储存条件：
  2-8℃

SDS

Name:	2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one, 95+% Material Safety Data Sheet
Synonym:	1,4-Benzodioxan-6-ylbromomethylketone
CAS:	4629-54-3

Section 1 - Chemical Product MSDS Name: 2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one, 95+% Material Safety Data Sheet
Synonym: 1,4-Benzodioxan-6-ylbromomethylketone

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4629-54-3	2-Bromo-1-(2,3-dihydro-1,4-benzodioxin	95+%	unlisted

+++++
Hazard Symbols: C

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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# 4629-54-3: 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: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 115 - 116 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: C10H9BrO3
Molecular Weight: 257

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
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# 4629-54-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one - 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# 4629-54-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4629-54-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4629-54-3 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 3/20/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-溴-1-(2,3-二氢-1,4-苯并二氧)乙酮 在 盐酸 、 乌洛托品 、 sodium acetate 、 potassium carbonate 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 13.17h， 生成 依利格鲁司特
  参考文献：
  名称：

  通过手性拆分制备Eligulstat的新方法。

  摘要：

  Eliglustat是一种神经酰胺葡糖基转移酶抑制剂，目前是成年人Gaucher疾病1型（罕见疾病）的一线口服治疗药物。尽管对映体纯形式的依格鲁司他是通过不对称合成获得的，但是在工业应用中，所报道的方法受到许多限制。因此，在制备外消旋混合物后再进行拆分仍然是可行而直接的选择，尤其是当它可以大规模应用时。本文中，我们开发了一种有效且实用的合成方法来制备依格司他的立体异构体混合物，以及一种新颖的手性拆分方法来制备依格司他。使用1,1'-联萘基-2,2'-磷酸二氢基酯（BNDHP）作为拆分试剂，使用光学纯eliglustat（ee> 99％，13。

  DOI：

  10.1016/j.bmcl.2020.127209
• 作为产物：
  描述：

  6-乙酰基-1,4-苯并二氧杂环 在 氢溴酸 、 溴 、 溶剂黄146 作用下， 以 氯仿 为溶剂， 反应 1.75h， 生成 2-溴-1-(2,3-二氢-1,4-苯并二氧)乙酮
  参考文献：
  名称：

  新型和多种环氧合酶2抑制剂作为抗炎药的设计，合成及构效关系研究。

  摘要：

  由于环氧合酶（COX）在炎症过程中的关键作用，抑制COX活性的非甾体类抗炎药（NSAIDs）已在临床上用于治疗炎症性疾病/综合征。然而，传统的非甾体类抗炎药由于抑制COX-1而表现出严重的副作用，如胃肠道损害和超敏反应。同样，COX-2抑制性对各种癌症/肿瘤（例如结肠癌，胃癌，皮肤癌，皮肤癌，肺癌，肝癌，胰腺癌，乳腺癌，前列腺癌，宫颈癌和卵巢癌）的起始/增殖/侵袭/运动/复发/转移的抑制或预防作用癌症很重要。在这项研究中，设计，合成和各种新型{2-[（2-，3-和/或4-取代）-苯甲酰基，结构-活性关系（SAR）（双环杂环烷苯基）羰基或环烷羰基]-（5-或6-取代）-1H-吲哚-3-基}乙酸类似物的研究旨在寻找和鉴定各种有效的和选择性的COX-2抑制剂，用于治疗炎症疾病，导致在外周炎症模型大鼠中发现口服有效药物。SAR和类似物的理化特性被描述为重要发现。有关图形摘要：请参阅补充材料。（www

  DOI：

  10.3109/14756366.2013.864650

文献信息

• [EN] IMIDAZOLE DERIVATIVES USEFUL AS INHIBITORS OF FAAH<br/>[FR] DÉRIVÉS IMIDAZOLE UTILES COMME INHIBITEURS DE LA FAAH
  申请人：MERCK & CO INC

  公开号：WO2009152025A1

  公开（公告）日：2009-12-17

  The present invention is directed to certain imidazole derivatives which are useful as inhibitors of Fatty Acid Amide Hydrolase (FAAH). The invention is also concerned with pharmaceutical formulations comprising these compounds as active ingredients and the use of the compounds and their formulations in the treatment of certain disorders, including osteoarthritis, rheumatoid arthritis, diabetic neuropathy, postherpetic neuralgia, skeletomuscular pain, and fibromyalgia, as well as acute pain, migraine, sleep disorder, Alzeimer Disease, and Parkinson's Disease.

  本发明涉及某些咪唑衍生物，其可用作脂肪酰胺水解酶（FAAH）的抑制剂。该发明还涉及包含这些化合物作为活性成分的药物配方，以及这些化合物及其配方在治疗某些疾病中的使用，包括骨关节炎、类风湿性关节炎、糖尿病性神经病、带状疱疹后神经痛、骨骼肌肉疼痛和纤维肌痛，以及急性疼痛、偏头痛、睡眠障碍、阿尔茨海默病和帕金森病。
• [EN] SUBSTITUTED DIHYDROPYRAZOLO PYRAZINE CARBOXAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS DE DIHYDROPYRAZOLO PYRAZINE CARBOXAMIDE SUBSTITUÉS
  申请人：BAYER AG

  公开号：WO2019219517A1

  公开（公告）日：2019-11-21

  The invention relates to substituted dihydropyrazolo pyrazine carboxamide derivatives and to processes for their preparation, and also to their use for preparing medicaments for the treatment and/or prophylaxis of diseases, in particular cardiovascular disorders, preferably thrombotic or thromboembolic disorders, and diabetes, and also urogenital and ophthalmic disorders.

  这项发明涉及替代二氢吡唑吡嗪羧酰胺衍生物，以及它们的制备方法，还涉及它们用于制备治疗和/或预防疾病的药物，特别是心血管疾病，优选为血栓性或血栓栓塞性疾病，糖尿病，以及泌尿生殖和眼科疾病。
• Azabicyclooctane derivatives useful in the treatment of cardiac arrhythmias
  申请人：——

  公开号：US20020137766A1

  公开（公告）日：2002-09-26

  There is provided compounds of formula (I), wherein R 1 , R 2 , R 3 and R a to R h have meanings given in the description, which are useful in the prophylaxis and in the treatment of arrhythmias, in particular atrial and ventricular arrhythmias, a process for the preparation of compounds of formula (I), and intermediate compounds.

  提供了一种通式(I)的化合物，其中R1、R2、R3以及Ra至Rh具有说明书中给出的含义，这些化合物在预防和治疗心律失常，特别是房性和室性心律失常方面具有用途；还提供了一种制备通式(I)化合物的方法以及中间体化合物。
• [EN] 1,3,4-OXADIAZOLE DERIVATIVE COMPOUNDS AS HISTONE DEACETYLASE 6 INHIBITOR, AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME<br/>[FR] COMPOSÉS DÉRIVÉS DE 1,3,4-OXADIAZOLE UTILISÉS EN TANT QU'INHIBITEUR DE L'HISTONE DÉSACÉTYLASE 6, ET COMPOSITION PHARMACEUTIQUE LES COMPRENANT
  申请人：CHONG KUN DANG PHARMACEUTICAL CORP

  公开号：WO2020022794A1

  公开（公告）日：2020-01-30

  The present invention relates to novel compounds having a histone deacetylase 6 (HDAC6) inhibitory activity, optical isomers thereof or pharmaceutically acceptable salts thereof, a pharmaceutical use thereof, and a method for preparing the same. According to the present invention, the novel compounds, optical isomers thereof or pharmaceutically acceptable salts thereof have the histone deacetylase 6 (HDAC6) inhibitory activity, and are effective in preventing or treating HDAC6-related diseases, comprising infectious diseases; neoplasm; internal secretion; nutritional and metabolic diseases; mental and behavioral disorders; neurological diseases; eye and ocular adnexal diseases; circulatory diseases; respiratory diseases; digestive diseases; skin and subcutaneous tissue diseases; musculoskeletal system and connective tissue diseases; and teratosis or deformities, and chromosomal aberration.

  本发明涉及具有组蛋白去乙酰化酶6（HDAC6）抑制活性的新化合物，其光学异构体或其药学上可接受的盐，其药用用途以及其制备方法。根据本发明，这些新化合物，其光学异构体或其药学上可接受的盐具有组蛋白去乙酰化酶6（HDAC6）抑制活性，并且在预防或治疗与HDAC6相关的疾病方面具有有效性，包括传染病；肿瘤；内分泌；营养和代谢疾病；精神和行为障碍；神经系统疾病；眼部和眼附器疾病；循环系统疾病；呼吸系统疾病；消化系统疾病；皮肤和皮下组织疾病；肌肉骨骼系统和结缔组织疾病；以及畸形或变形和染色体异常。
• [EN] COMPOUNDS AND COMPOSITIONS AS PPAR MODULATORS<br/>[FR] COMPOSES ET COMPOSITIONS SERVANT DE MODULATEURS PPAR
  申请人：IRM LLC

  公开号：WO2005116000A1

  公开（公告）日：2005-12-08

  The invention provides compounds, pharmaceutical compositions comprising such compounds and methods of using such compounds to treat or prevent diseases or disorders associated with the activity of the Peroxisome Proliferator-Activated Receptor (PPAR) families, particularly the activity of PPAR.

  这项发明提供了化合物，包括这些化合物的药物组合物，以及使用这些化合物来治疗或预防与过氧化物酶体增殖物激活受体（PPAR）家族的活性相关的疾病或紊乱的方法，特别是PPAR的活性。