1-(2-溴乙氧基)-4-甲氧基苯 | 22921-76-2

• 物质功能分类: 化学试剂 - 有机试剂 - 芳烃
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1-(2-溴乙氧基)-4-甲氧基苯
• 英文名称: 1-(2-bromoethoxy)-4-methoxybenzene
• 英文别名: 2-(4-methoxyphenoxy)ethyl bromide；2-(4-methoxyphenyloxy)ethyl bromide
• CAS: 22921-76-2
• 化学式: C₉H₁₁BrO₂
• mdl: MFCD00017893
• 分子量: 231.089
• InChiKey: PRRJGZRMBVOTGG-UHFFFAOYSA-N

物化性质

• 熔点：
  46-50 °C
• 沸点：
  140-142 °C (10 mmHg)
• 密度：
  1.382±0.06 g/cm3(Predicted)
• 闪点：
  150 °C
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  18.5
• 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
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2909309090
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放于阴凉干燥处即可。

SDS

Name:	1-(2-Bromoethoxy)-4-methoxybenzene Material Safety Data Sheet
Synonym:
CAS:	22921-76-2

Section 1 - Chemical Product MSDS Name:1-(2-Bromoethoxy)-4-methoxybenzene Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
22921-76-2	1-(2-Bromoethoxy)-4-methoxybenzene		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# 22921-76-2: 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: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 140 - 142 deg C @10mmHg
Freezing/Melting Point: 48 - 49 deg C
Autoignition Temperature: Not available.
Flash Point: 150 deg C ( 302.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: >250 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H11BrO2
Molecular Weight: 231.09

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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.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 22921-76-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(2-Bromoethoxy)-4-methoxybenzene - 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 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# 22921-76-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 22921-76-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 22921-76-2 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-(2-溴乙氧基)-4-甲氧基苯 在 氢溴酸 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 56.0h， 生成 thiophen-2-yl(4-(2-(4-methoxyphenoxy)ethyl)piperazin-1-yl)methanone
  参考文献：
  名称：

  发现1-芳氧基乙基哌嗪衍生物作为Kv1.5钾通道抑制剂（第一部分）

  摘要：

  Kv1.5钾通道是一种治疗房颤（AF）的有效且安全的治疗靶标，它是威胁人类的最常见心律不齐。本文中，通过从内部数据库中修改命中化合物7k，合成了48种衍生物，以通过全细胞膜片钳技术测定其Kv1.5抑制作用。选择了六种显示出比阳性化合物决奈达隆更好的效价的化合物用于其类药物性质的下一个评估。化合物8显示出平衡的溶解度和渗透性。它还显示出可接受的药效学特征，急性毒性非常低。考虑到所有这些数据，化合物8 可以作为开发用于治疗AF的新型治疗剂的有希望的先导。

  DOI：

  10.1016/j.ejmech.2014.03.075
• 作为产物：
  描述：

  2-(4-甲氧基苯氧基)-1-乙醇 在 四溴化碳 、 三苯基膦 作用下， 以 乙腈 为溶剂， 以78%的产率得到1-(2-溴乙氧基)-4-甲氧基苯
  参考文献：
  名称：

  基于1,4-二甲氧基苯氧化还原基团的电活性咪唑鎓盐：合成与电化学表征†

  摘要：

  已经基于1，4-二甲氧基苯（1）和2，5-二叔丁基-1，4-二甲氧基苯（2和3）合成了三种新的氧化还原活性离子盐。这些咪唑鎓盐是要结合到离子液体结构中的第一个有机氧化还原活性基团。通过将2，5-二叔丁基-1，4-二甲氧基苯引入电活性咪唑鎓盐中，对传输性能没有负面影响。热稳定性和氧化电势已提高。

  DOI：

  10.1039/c3ra41345d

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• [EN] CARBIDOPA PRODRUGS AND USES THEREOF<br/>[FR] PROMEDICAMEMTS DE CARBIDOPA ET LEURS UTILISATIONS
  申请人：XENOPORT INC

  公开号：WO2004052841A1

  公开（公告）日：2004-06-24

  Prodrugs of carbidopa, derivatives of carbidopa prodrugs, methods of making prodrugs of carbidopa and derivatives thereof, methods of using prodrugs of carbidopa and derivatives thereof, and compositions of prodrugs of carbidopa and derivatives thereof are disclosed.

  卡比多巴的前药、卡比多巴前药的衍生物、卡比多巴及其衍生物前药的制作方法、卡比多巴及其衍生物前药的使用方法以及卡比多巴及其衍生物前药的组合物被公开。
• Synthesis, Biological Activity Evaluation and Molecular Modeling Study on the New Isoconessimine Derivatives as Acetylcholinesterase Inhibitors
  作者：Guofei Jin、Zhongduo Yang、Weiwei Xue、Jie Sheng、Yin Shi、Xiaojun Yao

  DOI：10.1002/cjoc.201300441

  日期：2013.9

  110 nmol/L which is close to that of reference compound huperzine A (IC50=70 nmol/L). The mode of AChE inhibition by 7b was reversible and non‐competitive. In addition, molecular modeling was performed to explore the binding mode of inhibitor 7b at the active site of AChE and the results showed that 7b could be docked into the acetylcholinesterase active site and compound 7b had hydrophobic interactions

  新的异cosnessimine衍生物是从conessine（1）合成的，并被评估为乙酰胆碱酯酶（AChE）抑制剂。衍生物是通过两个反应步骤（N-去甲基化和亲核取代）制备的。所有合成的衍生物均显示出比Conessine（1）（IC 50 = 16 µmol·L -1）和异椰油亚胺（2）（IC 50 > 300 µmol·L -1）更高的潜在抗乙酰胆碱酯酶活性。化合物7b（3β- [甲基-[2- [4-（4-硝基苯氧基）乙基]氨基] con-5-烯酸）对IC 50的抑制作用最强110 nmol / L的浓度接近参考化合物石杉碱A的浓度（IC 50 = 70 nmol / L）。7b抑制AChE的模式是可逆的，并且是非竞争性的。此外，进行分子建模以探索抑制剂7b在AChE活性位点的结合方式，结果表明7b可以与乙酰胆碱酯酶活性位点对接，化合物7b与Trp279和Leu282发生疏水相互作用。
• Novel cyclic amide derivatives
  申请人：——

  公开号：US20030212094A1

  公开（公告）日：2003-11-13

  Novel compounds represented by the following formula (I) that act as a ligand to sigma receptor/binding cite and a medicament comprising the same as an active ingredient: 1 wherein X represents an alkyl group, an aryl group, a heterocyclic group or the like; Q represents a group represented by —CH 2 —, —CO—, —O—, —CH(OR 7 )— or the like wherein R 7 represents a hydrogen atom, an alkyl group or the like; n represents an integer of from 0 to 5; R 1 and R 2 each represent a hydrogen atom, an alkyl group or the like; B represents either of the following groups: 2 wherein R 3 , R 4 , R 5 , and R 6 each represent a hydrogen atom, a halogen atom, an alkoxyl group or the like; m represents 1 or 2; and the ring of: 3 represents an aromatic heterocyclic ring.

  以下公式（I）表示的新化合物作为sigma受体/结合位点的配体，并包括作为活性成分的药物： 其中X代表烷基、芳基、杂环基或类似基团；Q代表由—CH 2 —、—CO—、—O—、—CH(OR 7 )—或类似基团表示的基团，其中R 7 代表氢原子、烷基或类似基团；n代表从0到5的整数；R 1 和R 2 各自代表氢原子、烷基或类似基团；B代表以下任一基团： 其中R 3 、R 4 、R 5 和R 6 各自代表氢原子、卤素原子、烷氧基或类似基团；m代表1或2；以及： 代表芳香杂环环。

表征谱图