2-(2-氟苯氧基)乙胺 | 120351-90-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-(2-氟苯氧基)乙胺
• 中文别名: 2-(2-氟苯氧基)-1-乙胺
• 英文名称: 2-(2-fluorophenoxy)ethylamine
• 英文别名: 2-(2-Fluorophenoxy)ethanamine
• CAS: 120351-90-8
• 化学式: C₈H₁₀FNO
• mdl: MFCD00235182
• 分子量: 155.172
• InChiKey: LXOQYJMQPRGSTL-UHFFFAOYSA-N

物化性质

• 沸点：
  241.3±20.0 °C(Predicted)
• 密度：
  1.125±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，也未有已知危险反应。请避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  35.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险等级：
  8
• 海关编码：
  2922299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(2-Fluorophenoxy)ethylamine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H314: Causes severe skin burns and eye damage
H318: Causes serious eye damage
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P309: IF exposed or you feel unwell:
P310: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
Ingredient name: 2-(2-Fluorophenoxy)ethylamine
CAS number: 120351-90-8

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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.
Storage: Store in closed vessels, refrigerated.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H10FNO
Molecular weight: 155.2

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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, hydrogen fluoride.

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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
UN Number: UN2735 Class: 8 Packing group: III
Proper shipping name: AMINES, LIQUID, CORROSIVE, N.O.S. OR POLYAMINES, LIQUID, CORROSIVE, N.O.S.
(2-(2-Fluorophenoxy)ethylamine)

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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：

  2-(2-氟苯氧基)乙胺 在 palladium on activated charcoal 氢氧化钾 、 氢气 、 potassium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 2-{3-[2-(2-fluorophenoxy)-ethylamino]-1-propyl}-3(2H)-pyridazinone
  参考文献：
  名称：

  Synthesis, antihypertensive and α-adrenoceptor activity of novel 2-aminoalkyl-3(2H)-pyridazinones

  摘要：

  A number of 2-phenoxyalkylaminoalkyl- and 2-[1,4]benzodioxanylmethylaminoalkyl-3(2H)-pyridazinones were synthesized and tested for hypotensive and antihypertensive activity as well as for alpha-1- and alpha-2-adrenoceptor binding affinities. Some derivatives, eg 5.5, 5.9, 5.12, 6.4 and 6.10, showed strong hypotensive/antihypertensive effect and high affinity for alpha-2- and alpha-1-adrenoceptors. Compound 5.5 was selected for clinical study. In its mode of action a potassium channel opening activity may also be involved.

  DOI：

  10.1016/0223-5234(92)90098-l
• 作为产物：
  描述：

  2-氟苯酚 在 一水合肼 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 4.0h， 生成 2-(2-氟苯氧基)乙胺
  参考文献：
  名称：

  鉴定自PBTZ169衍生的N-苄基3,5-二硝基苯甲酰胺作为抗结核药

  摘要：

  通过PBTZ169的噻嗪酮开环设计并合成了一系列苯甲酰胺支架，最终鉴定出N-苄基3,5-二硝基苯甲酰胺是抗结核药物。3,5- Dinitrobenzamides D5，6，7，和12表现出优异的体外对抗药物易感活性的结核分枝杆菌H37Rv的菌株（MIC：0.0625微克/毫升）和两个临床分离多药耐药性菌株（MIC <0.016-0.125微克/毫升）。化合物D6与PBTZ169相比，显示出可接受的安全性和更好的药代动力学特征，表明其有望成为未来抗结核药物发现的先导化合物。

  DOI：

  10.1021/acsmedchemlett.8b00177

文献信息

• Easily Accessible Auxiliary for Palladium-Catalyzed Intramolecular Amination of C(sp²)H and C(sp³)H Bonds at δ- and ε-Positions
  作者：Chao Wang、Changpeng Chen、Jingyu Zhang、Jian Han、Qian Wang、Kun Guo、Pei Liu、Mingyu Guan、Yingming Yao、Yingsheng Zhao

  DOI：10.1002/anie.201404854

  日期：2014.9.8

  for selective CH activation under palladium catalysis. The novel auxiliary showed its first powerful application in CH functionalization of remote positions. Both C(sp2)H and C(sp3)H bonds at δ‐ and ε‐positions were effectively activated, thus giving tetrahydroquinolines, benzomorpholines, pyrrolidines, and indolines in moderate to excellent yields by palladium‐catalyzed intramolecular CH amination

  已经开发了一种易于合成且易于获得的N，O-双齿状助剂，用于在钯催化下选择性CH活化。新颖的辅助显示用C其第一强大的应用远程位置h的官能化。两个C（SP 2） H和C（SP 3） H在δ-和ε位键被有效激活，由此得到四氢喹啉，benzomorpholines，吡咯烷，二氢吲哚并在中度至通过钯催化的分子内Ç优异的产率氨化。
• Identification of <i>N</i>-Benzyl 3,5-Dinitrobenzamides Derived from PBTZ169 as Antitubercular Agents
  作者：Linhu Li、Kai Lv、Yupeng Yang、Jingquan Sun、Zeyu Tao、Apeng Wang、Bin Wang、Hongjian Wang、Yunhe Geng、Mingliang Liu、Huiyuan Guo、Yu Lu

  DOI：10.1021/acsmedchemlett.8b00177

  日期：2018.7.12

  A series of benzamide scaffolds were designed and synthesized by the thiazinone ring opening of PBTZ169, and N-benzyl 3,5-dinitrobenzamides were finally identified as anti-TB agents in this work. 3,5-Dinitrobenzamides D5, 6, 7, and 12 exhibit excellent in vitro activity against the drug susceptive Mycobacterium tuberculosis H37Rv strain (MIC: 0.0625 μg/mL) and two clinically isolated multidrug-resistant

  通过PBTZ169的噻嗪酮开环设计并合成了一系列苯甲酰胺支架，最终鉴定出N-苄基3,5-二硝基苯甲酰胺是抗结核药物。3,5- Dinitrobenzamides D5，6，7，和12表现出优异的体外对抗药物易感活性的结核分枝杆菌H37Rv的菌株（MIC：0.0625微克/毫升）和两个临床分离多药耐药性菌株（MIC <0.016-0.125微克/毫升）。化合物D6与PBTZ169相比，显示出可接受的安全性和更好的药代动力学特征，表明其有望成为未来抗结核药物发现的先导化合物。
• Discovery of pyrazolopyrimidines as the first class of allosteric agonists for the high affinity nicotinic acid receptor GPR109A
  作者：Hong C. Shen、Andrew K.P. Taggart、Larissa C. Wilsie、M. Gerard Waters、Milton L. Hammond、James R. Tata、Steven L. Colletti

  DOI：10.1016/j.bmcl.2008.08.039

  日期：2008.9

  Pyrazolopyrimidines were discovered as the first class of allosteric agonists for the high affinity nicotinic acid receptor GPR109A. In addition to its intrinsic activity, compound 9n significantly enhances nicotinic acid binding to the receptor, thereby potentiating the functional efficacy of nicotinic acid.

  发现吡唑并嘧啶是高亲和力烟酸受体GPR109A的第一类变构激动剂。除了其固有活性外，化合物9n还显着增强了烟酸与受体的结合，从而增强了烟酸的功能功效。
• 5-HT7 receptor antagonists
  申请人：——

  公开号：US20020032199A1

  公开（公告）日：2002-03-14

  Amino-pyrimidine and amino-triazine derivatives having 5-HT 7 antagonist activity for the treatment of sleeping disorders, depression, schizophrenia, anxiety, obsessive compulsive disorders, circadian rhythm disorders, ocular disorders and/or centrally and peripherally mediated hypertension are provided.

  提供具有5-HT7拮抗活性的氨基嘧啶和氨基三嗪衍生物，用于治疗睡眠障碍、抑郁症、精神分裂症、焦虑症、强迫症、昼夜节律紊乱、眼部疾病和/或中枢和外周介导的高血压。
• Palladium-catalyzed oxalyl amide assisted direct ortho-alkynylation of arylalkylamine derivatives at δ and ε positions
  作者：Mingyu Guan、Changpeng Chen、Jingyu Zhang、Runsheng Zeng、Yingsheng Zhao

  DOI：10.1039/c5cc04390e

  日期：——

  Palladium-catalyzed oxalyl amide directed ortho-alkynylation of arylalkylamine derivatives via rare six- and seven-membered palladacycles has been reported.

  钯催化的以草酸酰胺为导向的芳基烷基胺衍生物的邻位炔基化反应，通过罕见的六元和七元钯环已经报道。