3-[(2-呋喃基甲基)氨基]丙腈 | 6788-68-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3-[(2-呋喃基甲基)氨基]丙腈
• 英文名称: 3-((furan-2-ylmethyl)amino)propanenitrile
• 英文别名: N-furfuryl-β-alanine-nitrile；N-Furfuryl-β-alanin-nitril；3-[(2-Furylmethyl)amino]propanenitrile；3-(furan-2-ylmethylamino)propanenitrile
• CAS: 6788-68-7
• 化学式: C₈H₁₀N₂O
• mdl: MFCD00219840
• 分子量: 150.18
• InChiKey: HGGLROFYOVWSRZ-UHFFFAOYSA-N

物化性质

• 沸点：
  142 °C

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  49
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi,C
• 危险类别码：
  R20/21/22,R34
• 海关编码：
  2932190090
• 安全说明：
  S26,S36/37/39,S45

SDS

Name:	3-[(2-Furylmethyl)amino]propanenitrile 97% Material Safety Data Sheet
Synonym:
CAS:	6788-68-7

Section 1 - Chemical Product MSDS Name:3-[(2-Furylmethyl)amino]propanenitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6788-68-7	3-[(2-Furylmethyl)amino]propanenitrile	97%	unlisted

Hazard Symbols: C
Risk Phrases: 20/21/22 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed. Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Harmful if absorbed through the skin. Causes skin burns.
Ingestion:
Harmful if swallowed. Causes gastrointestinal tract burns.
Inhalation:
Harmful if inhaled. 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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.

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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# 6788-68-7: 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: Liquid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C8H10N2O
Molecular Weight: 150

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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, acid chlorides, reducing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 6788-68-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-[(2-Furylmethyl)amino]propanenitrile - 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 LIQUID, TOXIC, N.O.S.*
Hazard Class: 8 (6.1)
UN Number: 2922
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S.
Hazard Class: 8 (6.1)
UN Number: 2922
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S.
Hazard Class: 8 (6.1)
UN Number: 2922
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 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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# 6788-68-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6788-68-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6788-68-7 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：

  3-[(2-呋喃基甲基)氨基]丙腈 在 sodium hydroxide 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Aryl sulfonamides as selective PDE4 inhibitors

  摘要：

  A series of novel selective phosphodiesterase 4 (PDE4) inhibitors has been developed which displays activity both in vitro and in vivo. These compounds possess good selectivity for the catalytic site of PDE4 over the high affinity Rolipram binding site. In vivo studies demonstrate a reduced propensity to display the emetic side effects which are commonly observed with PDE4 inhibitors. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00491-0
• 作为产物：
  描述：

  2-呋喃甲胺 、 3-溴丙腈 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.5h， 生成 3-[(2-呋喃基甲基)氨基]丙腈
  参考文献：
  名称：

  新型强力H5N1抑制剂芳基磺酰胺的合成及其构效关系研究

  摘要：

  H5N1病毒是人类感染中高致病性甲型流感病毒的一种亚型，最近由于其不可预测的高死亡率而受到关注。在这项研究中，通过系统的结构-活性关系研究，一系列芳基磺酰胺衍生物被确定为用于流感治疗的改良H5N1抑制剂。其中，最有效的H5N1抑制剂3h对H5N1病毒表现出优异的抗病毒活性，EC 50值为0.006μM，选择性指数为33543.3。此外，3h与M2质子通道蛋白的分子对接为理解这类化合物对H5N1的抑制提供了实用的方法。

  DOI：

  10.1016/j.ejmech.2018.09.065

文献信息

• A Combined Experimental–Theoretical Study on Diels‐Alder Reaction with Bio‐Based Furfural: Towards Renewable Aromatics
  作者：I Scodeller、Karine De Oliveira Vigier、Eric Muller、Changru Ma、Frédéric Guégan、Raphael Wischert、François Jérôme

  DOI：10.1002/cssc.202002111

  日期：2021.1.7

  The synthesis of relevant renewable aromatics from bio‐based furfural derivatives and cheap alkenes is carried out by using a Diels‐Alder/aromatization sequence. The prediction and the control of the ortho/meta selectivity in the Diels‐Alder step is an important issue to pave the way to a wide range of renewable aromatics, but it remains a challenging task. A combined experimental‐theoretical approach

  由生物基糠醛衍生物和廉价的烯烃合成相关的可再生芳族化合物是通过使用Diels-Alder /芳构化序列进行的。Diels-Alder步骤中邻位/间位选择性的预测和控制是为广泛的可再生芳烃铺平道路的重要问题，但这仍然是一项艰巨的任务。实验-理论的组合方法表明，作为一般趋势，邻位和间位加合物分别是动力学和热力学产物。二烯和亲二烯基上的取代基的性质，通过调节试剂的亲核性和亲电性以及亲核性，极大地影响了反应的可行性。邻/元比。我们表明，在反应平衡时，邻位/间位选择性源于电荷相互作用（有利于邻位产物）和空间相互作用（有利于间位异构体）之间的微妙相互作用。这项工作还指出了优化芳香化步骤的途径。
• Probing Carbocatalytic Activity of Carbon Nanodots for the Synthesis of Biologically Active Dihydro/Spiro/Glyco Quinazolinones and Aza-Michael Adducts
  作者：Biju Majumdar、Sonam Mandani、Tamalika Bhattacharya、Daisy Sarma、Tridib K. Sarma

  DOI：10.1021/acs.joc.6b02914

  日期：2017.2.17

  the fluorescent carbon dots as an effective and recyclable carbocatalyst for the generation of carbon–heteroatom bond leading to quinazolinone derivatives and aza-Michael adducts under mild reaction conditions. The results establish this nanoscale form of carbon as an alternative carbocatalyst for important acid catalyzed organic transformations. The mild surface acidity of carbon dots imparted by

  本文中，我们报道了荧光碳点是有效且可回收的碳催化剂，可在温和的反应条件下生成碳-杂原子键，从而导致喹唑啉酮衍生物和氮杂-迈克尔加合物。结果确定了这种碳的纳米级形式，可作为重要的酸催化的有机转化的替代碳催化剂。在当前反应条件下，-COOH官能团赋予的碳点温和的表面酸性可以有效催化合成挑战性的螺/糖基喹唑啉酮的形成。
• [EN] USE OF SUBSTITUTED OXADIAZOLES FOR COMBATING PHYTOPATHOGENIC FUNGI<br/>[FR] UTILISATION D'OXADIAZOLES SUBSTITUÉS POUR LUTTER CONTRE DES FONGUS PHYTOPATHOGÈNES
  申请人：BASF SE

  公开号：WO2015185485A1

  公开（公告）日：2015-12-10

  The present invention relates to the use of novel oxadiazoles of the formula I or an N- oxide and/or their agriculturally useful salts for controlling phytopathogenic fungi, or to a method for combating phytopathogenic harmful fungi, which process comprises treating the fungi or the materials, plants, the soil or seeds to be protected against fungal attack, with an effective amount of at least one compound of formula I or an N- oxide or an agriculturally acceptable salt thereof; and to agrochemical compositions comprising at least one such compound and to agrochemical compositions further comprising seeds.

  本发明涉及使用式I的新颖噁二唑或其N-氧化物和/或其对植物病原真菌具有农业用途的盐来控制植物病原真菌，或者涉及用一种式I化合物或其N-氧化物或其农业上可接受的盐的有效量来对抗植物病原有害真菌的方法，该方法包括用至少一种式I化合物或其N-氧化物或其农业上可接受的盐的有效量处理真菌或需要受到真菌侵害保护的材料、植物、土壤或种子；以及包含至少一种这样的化合物的农药组合物，以及进一步包含种子的农药组合物。
• Aminoguanidines and alkoxyguanidines as protease inhibitors
  申请人：3-Dimensional Pharmaceuticals, Inc.

  公开号：US20010037039A1

  公开（公告）日：2001-11-01

  Aminoguanidine and alkoxyguanidine compounds, including compounds of the formula: 1 wherein X is O or NR 9 and R 1 —R 4 , R 6 —R 9 , R 11 , R 12 , R a , R b , R c , Y, Z, n and m are set forth in the specification, as well as hydrates, solvates or pharmaceutically acceptable salts thereof, that inhibit proteolytic enzymes such as thrombin are described. Also described are methods for preparing the compounds of Formula . The novel compounds of the present invention are potent inhibitors of proteases, especially trypsin-like serine proteases, such as chymotrypsin, trypsin, thrombin, plasmin and factor Xa. Certain of the compounds exhibit antithrombotic activity via direct, selective inhibition of thrombin, or are intermediates useful for forming compounds having antithrombotic activity. The invention includes a composition for inhibiting loss of blood platelets, inhibiting formation of blood platelet aggregates, inhibiting formation of fibrin, inhibiting thrombus formation, and inhibiting embolus formation in a mammal, comprising a compound of the invention in a pharmaceutically acceptable carrier. Other uses of compounds of the invention are as anticoagulants either embedded in or physically linked to materials used in the manufacture of devices used in blood collection, blood circulation, and blood storage, such as catheters, blood dialysis machines, blood collection syringes and tubes, blood lines and stents.

  描述了氨基胍和烷氧基胍化合物，包括式子：1中X为O或NR9，R1-R4、R6-R9、R11、R12、Ra、Rb、Rc、Y、Z、n和m在规范中给出，以及其水合物、溶剂化合物或药物可接受的盐，这些化合物抑制蛋白酶酶，如凝血酶。还描述了制备公式化合物的方法。本发明的新型化合物是蛋白酶的有效抑制剂，特别是类似胰蛋白酶的丝氨酸蛋白酶，如胰蛋白酶、凝血酶、纤溶酶和Xa因子。其中某些化合物通过直接、选择性地抑制凝血酶表现出抗血栓活性，或者是用于制备具有抗血栓活性的化合物的中间体。本发明包括一种组合物，用于抑制哺乳动物中的血小板丢失、抑制血小板聚集的形成、抑制纤维蛋白的形成、抑制血栓形成和抑制栓塞形成，包括本发明中的化合物和药物可接受的载体。本发明化合物的其他用途是作为抗凝剂，嵌入或物理连接到用于血液采集、血液循环和血液储存的设备中使用的材料中，如导管、血液透析机、血液采集注射器和管、血液管路和支架。
• Process for preparing aminoguanidines and alkoxyguanidines as protease inhibitors
  申请人：3-Dimensional Pharmaceuticals, Inc.

  公开号：US20040002539A1

  公开（公告）日：2004-01-01

  Aminoguanidine and alkoxyguanidine compounds, including compounds of the formula: 1 wherein X is O or NR 9 and R 1 -R 4 , R 6 -R 9 , R 11 , R 12 , R a , R b , R c , Y, Z, n and m are set forth in the specification, as well as hydrates, solvates or pharmaceutically acceptable salts thereof, that inhibit proteolytic enzymes such as thrombin are described. Also described are methods for preparing the compounds of Formula L The novel compounds of the present invention are potent inhibitors of proteases, especially trypsin-like serine proteases, such as chymotrypsin, trypsin, thrombin, plasmin and factor Xa. Certain of the compounds exhibit antithrombotic activity via direct, selective inhibition of thrombin, or are intermediates useful for forming compounds having antithrombotic activity. The invention includes a composition for inhibiting loss of blood platelets, inhibiting formation of blood platelet aggregates, inhibiting formation of fibrin, inhibiting thrombus formation, and inhibiting embolus formation in a mammal, comprising a compound of the invention in a pharmaceutically acceptable carrier. Other uses of compounds of the invention are as anticoagulants either embedded in or physically linked to materials used in the manufacture of devices used in blood collection, blood circulation, and blood storage, such as catheters, blood dialysis machines, blood collection syringes and tubes, blood lines and stents.

  本发明涉及氨基胍和烷氧基胍化合物，包括以下式子的化合物：1其中X为O或NR9，R1-R4、R6-R9、R11、R12、Ra、Rb、Rc、Y、Z、n和m在说明书中给出，以及其水合物、溶剂合物或药学上可接受的盐，其抑制蛋白酶如凝血酶。还描述了制备式L化合物的方法。本发明的新化合物是蛋白酶的强力抑制剂，尤其是类胰蛋白酶，如胰蛋白酶、凝血酶、纤溶酶和Xa因子。其中某些化合物通过直接、选择性抑制凝血酶表现出抗血栓活性，或者是用于形成具有抗血栓活性的化合物的中间体。本发明包括一种用于抑制哺乳动物体内血小板丧失、抑制血小板聚集、抑制纤维蛋白形成、抑制血栓形成和抑制栓塞形成的组合物，其中包括本发明中的化合物和药学上可接受的载体。本发明化合物的其他用途是作为抗凝剂，嵌入或物理链接到用于血液收集、血液循环和血液储存的设备制造中使用的材料中，如导管、血液透析机、血液采集注射器和管道、血液输送管和支架等。