1-溴-2-(3-甲氧基丙氧基)苯 | 1079402-67-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1-溴-2-(3-甲氧基丙氧基)苯
• 英文名称: 2-bromo-1-(3-methoxypropoxy)-benzene
• 英文别名: 1-Bromo-2-(3-methoxypropoxy)benzene
• CAS: 1079402-67-7
• 化学式: C₁₀H₁₃BrO₂
• 分子量: 245.116
• InChiKey: KQQOBVYZTUAQAG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• 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

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-2-(3-methoxypropoxy)benzene
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1-Bromo-2-(3-methoxypropoxy)benzene
CAS number: 1079402-67-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C10H13BrO2
Molecular weight: 245.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-溴-2-(3-甲氧基丙氧基)苯 、 tert-butyl {3-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl}carbamate 在 palladium diacetate 、 sodium carbonate 、 三苯基膦 作用下， 以 丙醇 为溶剂， 生成 tert-butyl {3-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-2-[2'-(3-methoxypropoxy)-3-methylbiphenyl-4-yl]propyl}carbamate
  参考文献：
  名称：

  Identification of a new biaryl scaffold generating potent renin inhibitors

  摘要：

  The discovery and SAR of a series of potent renin inhibitors possessing a novel biaryl scaffold are described herein. Molecular modeling revealed that the cyclopropylamide spacer present in 1 can be replaced by a simple, substituted aromatic ring such as a toluene in 2. The resulting compounds exhibit subnanomolar renin IC(50) and good oral bioavailability in rats. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.127
• 作为产物：
  描述：

  1-溴-3-甲氧基丙烷 、 2-溴苯酚 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-溴-2-(3-甲氧基丙氧基)苯
  参考文献：
  名称：

  Identification of a new biaryl scaffold generating potent renin inhibitors

  摘要：

  The discovery and SAR of a series of potent renin inhibitors possessing a novel biaryl scaffold are described herein. Molecular modeling revealed that the cyclopropylamide spacer present in 1 can be replaced by a simple, substituted aromatic ring such as a toluene in 2. The resulting compounds exhibit subnanomolar renin IC(50) and good oral bioavailability in rats. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.127

文献信息

• PYRIDINE DERIVATIVES
  申请人：Bagal Sharanjeet Kaur

  公开号：US20090048306A1

  公开（公告）日：2009-02-19

  The present invention relates to compounds of the formula (I): and pharmaceutically acceptable salts thereof, to processes for the preparation of, intermediates used in the preparation of, and compositions containing such compounds and the uses of such compounds for the treatment of pain.

  本发明涉及式(I)的化合物及其药学上可接受的盐，制备过程中使用的中间体，含有这些化合物的组合物和这些化合物用于治疗疼痛的用途。
• US8134007B2
  申请人：——

  公开号：US8134007B2

  公开（公告）日：2012-03-13
• [EN] PYRIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE LA PYRIDINE
  申请人：PFIZER LTD

  公开号：WO2008135826A2

  公开（公告）日：2008-11-13

  [EN] The present invention relates to compounds of the formula (I): (I) and pharmaceutically acceptable salts and solvates thereof, to processes for the preparation of, intermediates used in the preparation of, and compositions containing such compounds and the uses of such compounds for the treatment of pain.
  [FR] La présente invention concerne des composés de formule (I) : (I) et des sels et solvates pharmaceutiquement acceptables de ceux-ci, des procédés pour la préparation des intermédiaires utilisés dans la préparation de ces composés et des compositions contenant ces composés et les utilisation de ces composés pour le traitement de la douleur.