1-(1-苯并呋喃-3)-2-溴-1-丙酮 | 187657-92-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 中文名称: 1-(1-苯并呋喃-3)-2-溴-1-丙酮
• 中文别名: 5-氟-2,3-二甲基吲哚；1-(1-苯并呋喃-3-基)-2-溴-1-乙酮
• 英文名称: 1-(benzofuran-3-yl)-2-bromoethanone
• 英文别名: 1-(1-benzofuran-3-yl)-2-bromoethanone
• CAS: 187657-92-7
• 化学式: C₁₀H₇BrO₂
• mdl: MFCD03407369
• 分子量: 239.068
• InChiKey: WVHFTONHSRLBGL-UHFFFAOYSA-N

物化性质

• 熔点：
  136 °C
• 沸点：
  306.8±17.0 °C(Predicted)
• 密度：
  1.582±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  13
• 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：
  30.2
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi,C
• 危险类别码：
  R36/37/38
• 危险类别：
  IRRITANT
• 安全说明：
  S26,S36/37/39,S45
• 储存条件：
  温度：2-8℃，惰性气氛环境下进行。

SDS

Name:	1-(1-Benzofuran-3-yl)-2-bromo-1-ethanone 95+% Material Safety Data Sheet
Synonym:
CAS:	187657-92-7

Section 1 - Chemical Product MSDS Name:1-(1-Benzofuran-3-yl)-2-bromo-1-ethanone 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
187657-92-7	1-(1-Benzofuran-3-yl)-2-bromo-1-ethano	95+%	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. Store under an inert atmosphere.

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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# 187657-92-7: 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: 136 - 138 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: C10H7BrO2
Molecular Weight: 239.07

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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# 187657-92-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(1-Benzofuran-3-yl)-2-bromo-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# 187657-92-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 187657-92-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 187657-92-7 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：

  1-(1-苯并呋喃-3)-2-溴-1-丙酮 在 偶氮二异丁腈 三正丁基氢锡 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以99%的产率得到3-乙酰基苯并[b]呋喃
  参考文献：
  名称：

  4-(Heteroaryl-methyl and substituted heteroaryl-methyl)-imidazole-2-thiones acting as alpha2 adrenergic agonists

  摘要：

  式1的化合物，其中变量的含义在规范中定义，是α2肾上腺素受体的激动剂。本公开的几种化合物对α2B和/或alpha2C肾上腺素受体具有特异性或选择性，而不是alpha2A肾上腺素受体。此外，一些声明的化合物没有或仅有最小的心血管和/或镇静作用。式1的化合物可用作哺乳动物，包括人类，治疗对α2肾上腺素受体激动剂治疗有反应的疾病和/或缓解条件的药物。具有无显著心血管和/或镇静作用的式1的化合物可用于治疗疼痛和其他具有最小副作用的疾病。

  公开号：

  US20060069143A1
• 作为产物：
  描述：

  1-(1-苯并呋喃-3-基)乙醇 在 pyridinium hydrobromide perbromide 、 pyridinium chlorochromate 作用下， 以 二氯甲烷 、 溶剂黄146 为溶剂， 反应 11.0h， 生成 1-(1-苯并呋喃-3)-2-溴-1-丙酮
  参考文献：
  名称：

  Enantioselective Synthesis of 2- and 3-Benzofuryl b-Amino Alcohols

  摘要：

  Enantioselective reduction of 2- and 3-bromoacetylbenzofurans with (-)-B-chlorodiisopinocampheylborane produced the corresponding bromohydrins which were transformed into (S)-(benzofuran-2-yl)oxirane of 70% ee and (S)-(benzofuran-3-yl)oxirane of 71% ee, respectively. The epoxides treated with primary alkylamines gave the corresponding (S)-1-(benzofuran-2- and -3-yl)-2-(alkylamino)ethanols.

  DOI：

  10.3987/com-00-9143

文献信息

• POLYSUBSTITUTED DERIVATIVES OF 2-HETEROARYL-6-PHENYLIMIDAZO[1,2-a]PYRIDINES, AND PREPARATION AND THERAPEUTIC USE THEREOF
  申请人：DE PERETTI Danielle

  公开号：US20110065727A1

  公开（公告）日：2011-03-17

  Compounds of formula (I): wherein R, R 1 , R 2 , R 3 , R 4 and X are as defined in the disclosure, or an acid addition salt thereof, and the therapeutic use and process of synthesis thereof.

  式（I）的化合物： 其中R、R1、R2、R3、R4和X如披露中所定义，或其酸盐，以及其治疗用途和合成过程。
• [EN] OXADIAZINE COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS OXADIAZINE ET LEURS MÉTHODES D'UTILISATION
  申请人：FORUM PHARMCEUTICALS INC

  公开号：WO2016201168A1

  公开（公告）日：2016-12-15

  The present disclosure relates to oxadiazine compounds, pharmaceutical compositions comprising an effective amount of an oxadiazine compound and methods for using an oxadiazine compound in the treatment of a neurodegenerative disease, comprising administering to a subject in need thereof an effective amount of an oxadiazine compound.

  本公开涉及恶二嗪化合物，包含有效量的恶二嗪化合物的药物组合物，以及使用恶二嗪化合物治疗神经退行性疾病的方法，包括向需要其的受试者施用有效量的恶二嗪化合物。
• [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。
• Aryl- and heteroaryl-substituted tetrahydroisoquinolines and use thereof to block reuptake of norepinephrine, dopamine, and serotonin
  申请人：Molino F. Bruce

  公开号：US20060052378A1

  公开（公告）日：2006-03-09

  The compounds of the present invention are represented by the chemical structure found in Formula (I): wherein: the carbon atom designated * is in the R or S configuration; and X is a fused bicyclic carbocycle or heterocycle selected from the group consisting of benzofuranyl, benzo[b]thiophenyl, benzoisothiazolyl, benzoisoxazolyl, indazolyl, indolyl, isoindolyl, indolizinyl, benzoimidazolyl, benzooxazolyl, benzothiazolyl, benzotriazolyl, imidazo[1,2-a]pyridinyl, pyrazolo[1,5-a]pyridinyl, [1,2,4]triazolo[4,3-a]pyridinyl, thieno[2,3-b]pyridinyl, thieno[3,2-b]pyridinyl, 1H-pyrrolo[2,3-b]pyridinyl, indenyl, indanyl, dihydrobenzocycloheptenyl, tetrahydrobenzocycloheptenyl, dihydrobenzothiophenyl, dihydrobenzofuranyl, indolinyl, naphthyl, tetrahydronaphthyl, quinolinyl, isoquinolinyl, 4H-quinolizinyl, 9aH-quinolizinyl, quinazolinyl, cinnolinyl, phthalazinyl, quinoxalinyl, benzo[1,2,3]triazinyl, benzo[1,2,4]triazinyl, 2H-chromenyl, 4H-chromenyl, and a fused bicyclic carbocycle or fused bicyclic heterocycle optionally substituted with substituents (1 to 4 in number) as defined in R 14 ; with R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , and R 14 defined herein.

  本发明的化合物由以下式中的化学结构表示（I）： 其中： 指定为*的碳原子处于R或S构型；X是从苯并呋喃基、苯并噻吩基、苯并异噻唑基、苯并异噁唑基、吲哚基、吲哚基、异吲哚基、吲哚啉基、苯并咪唑基、苯并噁唑基、苯并噻唑基、苯并三唑基、咪唑并[1,2-a]吡啶基、吡唑并[1,5-a]吡啶基、[1,2,4]三唑并[4,3-a]吡啶基、噻吩并[2,3-b]吡啶基、噻吩并[3,2-b]吡啶基、1H-吡咯并[2,3-b]吡啶基、茚基、茚基、二氢苯并环庚烯基、四氢苯并环庚烯基、二氢苯并噻吩基、二氢苯并呋喃基、吲啉基、萘基、四氢萘基、喹啉基、异喹啉基、4H-喹啉基、9aH-喹啉基、喹唑啉基、喜啉基、邻苯二嗪基、喹啉基、苯并[1,2,3]三嗪基、苯并[1,2,4]三嗪基、2H-香豆素基、4H-香豆素基或者是一个可选地用取代基（1至4个）取代的螺联苯环或螺联杂环的螺联双环碳环或螺联双环杂环； 其中R1、R2、R3、R4、R5、R6、R7、R8和R14在此处定义。
• [EN] IMIDAZOLE DERIVATIVES AS IDO INHIBITORS<br/>[FR] DÉRIVÉS IMIDAZOLE COMME INHIBITEURS DE L'IDO
  申请人：NEWLINK GENETICS

  公开号：WO2011056652A1

  公开（公告）日：2011-05-12

  Presently provided are IDO inhibitors of general formulae (VII), (VIII) as shown below and pharmaceutical compositions thereof, useful for modulating an activity of indoleamine 2,3-dioxygenase; treating indoleamine 2,3-dioxygenase (IDO) mediated immunosuppression; treating a medical conditions that benefit from the inhibition of enzymatic activity of indoleamine-2,3-dioxygenase; enhancing the effectiveness of an anti-cancer treatment comprising administering an anti-cancer agent; treating tumor-specific immunosuppression associated with cancer; and treating immunosupression associated with an infectious disease.

  目前提供的是通用结构式（VII）、（VIII）所示的IDO抑制剂及其药物组合物，用于调节色胺酸2,3-二氧化酶的活性；治疗色胺酸2,3-二氧化酶（IDO）介导的免疫抑制；治疗受益于色胺酸-2,3-二氧化酶酶活性抑制的医疗状况；增强包括给予抗癌药物在内的抗癌治疗的有效性；治疗与癌症相关的肿瘤特异性免疫抑制；以及治疗与传染性疾病相关的免疫抑制。