3-(2-氨基乙氧基)苯腈 | 120351-94-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-(2-氨基乙氧基)苯腈
• 中文别名: 3-(2-氨基乙氧基)苯甲腈
• 英文名称: 2-(3-cyanophenoxy)ethanamine
• 英文别名: 3-(2-amino-ethoxy)-benzonitrile；3-(2-Aminoethoxy)benzonitrile
• CAS: 120351-94-2
• 化学式: C₉H₁₀N₂O
• 分子量: 162.191
• InChiKey: XRXLMRKNZYUOND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  59
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥环境中保存

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(2-Aminoethoxy)benzonitrile
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: 3-(2-Aminoethoxy)benzonitrile
CAS number: 120351-94-2

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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: C9H10N2O
Molecular weight: 162.2

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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, nitrogen oxides.

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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：

  3-(2-氨基乙氧基)苯腈 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 caesium carbonate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2'-Sulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-ethyl]-amide
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2
• 作为产物：
  描述：

  3-氰基苯酚 在 三苯基膦 、 三氟乙酸 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 3-(2-氨基乙氧基)苯腈
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2

文献信息

• Novel phenoxyalkylamine derivatives. V. Synthesis, .ALPHA.-blocking activity and quantitative structure-activity analysis of .ALPHA.-((phenoxyethylamino)propyl)-.ALPHA.-phenylacetonitrile derivatives.
  作者：KAZUYA MITANI、SHUNICHIRO SAKURAI、TOSHIHIRO SUZUKI、KOJI MORIKAWA、EIICHI KOSHINAKA、HIDEO KATO、YASUO ITO、TOSHIO FUJITA

  DOI：10.1248/cpb.36.4121

  日期：——

  α-[(Phenoxyethylamino) propyy]-α-phenylacetonitrile derivatives possessing various substituents on the benzene ring (A ring) at the phenylacetonitrile moiety, on the quaternary carbon atom and on the benzene ring (B ring) at the phenoxy moiety, and exhibiting various degrees of ablocking activity, were prepared. The variations in the activity were analyzed qualitatively as well as quantitatively by using physicochemical substituent parameters and a regression technique. The effect of substituents on the A ring was rationalized in terms of a parabolic function of their hydrophobic parameter. As regards substituents on the quaternary carbon atom, alkyl groups were desirable for high activity. The effects of substituents on the B ring were such that an optimum hydrophobic condition exists and that an alkoxy substituent at the o-position as well as smaller substituents at the m-and p-positions are favorable for high activity. The analysis for the combined series of analogs where substituents on the A and B rings are varied showed the existence of an optimum hydrophobicity for the whole molecule for the transport process of the molecule, besides above-mentioned various position-specific structural effects.

  合成了α-[(苯氧乙基氨基)丙基]-α-苯基乙腈衍生物，这些衍生物在苯乙腈部分的苯环（A环）上、在四面体碳原子上，以及在苯氧部分的苯环（B环）上，具有不同的取代基，并表现出各种程度的α-阻断活性。采用物理化学取代基参数及回归技术，对活性的变化进行了定性和定量分析。A环上取代基的影响根据其疏水参数的抛物线函数进行合理化。至于四面体碳原子上的取代基，烷基基团被认为是高活性的理想选择。B环上取代基的影响表明，存在一个最佳的疏水条件，并且在邻位的烷氧取代基以及在间位和对位的较小取代基有利于高活性。针对A环和B环取代基变化的综合系列类似物的分析显示，在分子的运输过程中，整个分子的最佳疏水性存在，此外也考虑了上述不同位置特异的结构效应。
• Inhibitors of factor Xa
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20030114448A1

  公开（公告）日：2003-06-19

  Novel compounds, their salts and compositions related thereto having activity against mammalian factor Xa are disclosed. The compounds are useful in vitro or in vivo for preventing or treating coagulation disorders.

  揭示了针对哺乳动物因子Xa具有活性的新化合物、其盐和相关组合物。这些化合物在体外或体内用于预防或治疗凝血紊乱。
• Substituted 2H-[1,2,4]Triazolo[4,3-A]Pyrazines as Gsk-3 Inhibitors
  申请人：Benbow William John

  公开号：US20070249612A1

  公开（公告）日：2007-10-25

  The invention relates to compounds of formula (I) prodrugs thereof, and the pharmaceutically acceptable salts of the compounds and prodrugs, wherein R a , R b , R 1 and R 2 are as defined herein; pharmaceutical compositions thereof; and uses thereof.

  本发明涉及公式(I)化合物及其前药、所述化合物和前药的药学上可接受的盐，其中Ra、Rb、R1和R2如本文所定义；药物组合物；以及其用途。
• Benzamidine derivatives
  申请人：Ajinomoto Co., Inc.

  公开号：US07396844B1

  公开（公告）日：2008-07-08

  Benzamidine derivatives of the following formulae or analogs thereof, i.e., pharmaceutically acceptable salts thereof, are provided. These compounds or salts thereof have a blood-coagulation inhibiting effect based on an excellent effect of inhibiting the action of activated blood coagulation factor X, and they are useful as anticoagulants

  以下化学式或其类似物的苯甲酰胺衍生物，即其药学上可接受的盐，被提供。这些化合物或其盐具有抗血凝作用，基于抑制活化的血凝因子X的作用具有优异的效果，它们可用作抗凝剂。
• BENZAMIDINE DERIVATIVES
  申请人：Ajinomoto Co., Inc.

  公开号：EP0976722B1

  公开（公告）日：2009-03-11