苄氨基乙醛缩二乙醇 | 61190-10-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苄氨基乙醛缩二乙醇
• 中文别名: N-苄基氨基乙醛缩二乙醇；N-苄基氨基乙醛二乙基乙缩醛
• 英文名称: N-benzyl-N-(2,2-diethoxyethyl)amine
• 英文别名: N-benzylaminoacetaldehyde diethyl acetal；N-benzyl-2,2-diethoxyethan-1-amine；N-benzyl-2,2-diethoxyethanamine
• CAS: 61190-10-1
• 化学式: C₁₃H₂₁NO₂
• mdl: MFCD00051599
• 分子量: 223.315
• InChiKey: SXFVQTYQHWRYOS-UHFFFAOYSA-N

物化性质

• 沸点：
  115-117°C 1mm
• 密度：
  0.985±0.06 g/cm3(Predicted)
• 闪点：
  115-117°C/1mm
• 稳定性/保质期：
  避免接触水

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  30.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R34
• 海关编码：
  2922199090
• 储存条件：
  在密封的贮藏器中，并将其存放在阴凉、干燥的地方。

SDS

Name:	N-Benzyl-N-(2 2-diethoxyethyl)amine 95+% Material Safety Data Sheet
Synonym:
CAS:	61190-10-1

Section 1 - Chemical Product MSDS Name:N-Benzyl-N-(2 2-diethoxyethyl)amine 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
61190-10-1	N-Benzyl-N-(2,2-diethoxyethyl)amine	95+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

---

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. Store under an inert atmosphere.

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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# 61190-10-1: 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: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 115 - 117 deg C @1mmHg
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: C13H21NO2
Molecular Weight: 223

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acid chlorides, oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, ammonia.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 61190-10-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-Benzyl-N-(2,2-diethoxyethyl)amine - 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: AMINES, LIQUID, CORROSIVE, N.O.S.*
Hazard Class: 8
UN Number: 2735
Packing Group: III
IMO
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing Group: III
RID/ADR
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
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 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# 61190-10-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 61190-10-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 61190-10-1 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：

  苄氨基乙醛缩二乙醇 在 氯磺酸 作用下， 反应 0.17h， 以53%的产率得到异喹啉
  参考文献：
  名称：

  Kido, Kazuko; Watanabe, Yasuo, Heterocycles, 1980, vol. 14, # 8, p. 1151 - 1154

  摘要：

  DOI：
• 作为产物：
  描述：

  2,2-二乙氧基乙酰胺 在 镍 lithium aluminium tetrahydride 、 氢气 作用下， 以 四氢呋喃 、 乙醇 、 甲苯 为溶剂， 生成 苄氨基乙醛缩二乙醇
  参考文献：
  名称：

  Bouvier,P. et al., European Journal of Medicinal Chemistry, 1976, vol. 11, p. 271 - 278

  摘要：

  DOI：
• 作为试剂：
  描述：

  3-(2-苯基乙氧基)-丙酸 、 草酰氯 、 N,N-二甲基甲酰胺 、 在 二氯甲烷 、 苄氨基乙醛缩二乙醇 、 N,N-二异丙基乙胺 、 resultant solution 、 乙酸乙酯 、 水 、 Brine 、 magnesium sulfate 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以to give the sub-titled compound (0.62 g) as an oil的产率得到N-benzyl-N-(2,2-diethoxyethyl)-3-phenethyloxy-propanamide
  参考文献：
  名称：

  Novel Benzothiazolone Derivatives

  摘要：

  本发明提供了公式（I）化合物，其中e，R1，R2，R3，R4，R5，R4，R5，R6，R7，R7a，R7b，A，D，m和n如说明书中所定义，以及其制备方法，包含它们的制药组合物以及它们在治疗中的用途。

  公开号：

  US20080300275A1

文献信息

• Directed Copper-Catalyzed Intermolecular Aminative Difunctionalization of Unactivated Alkenes
  作者：Yang Li、Yujie Liang、Junchao Dong、Yi Deng、Chunyang Zhao、Zhongmin Su、Wei Guan、Xihe Bi、Qun Liu、Junkai Fu

  DOI：10.1021/jacs.9b07607

  日期：2019.11.20

  intermolecular aminohalogenation reactions and a three-component aminoazidation reaction of unactivated alkenes with dialkylamino source were successively achieved in a remarkable regio- and stereoselective manner. These reactions were performed under neutral conditions and maintained excellent functional group tolerance toward a wide range of N-halodialkylamines and unactivated alkenes. Further mechanistic

  报道了以 N-卤代二烷基胺作为末端二烷基氨基源的未活化烯烃的多种铜催化分子间氨基化双官能化。连接在烯烃底物上的双齿助剂是至关重要的，它可以促进未活化的烯烃迁移插入氨基自由基-金属络合物中，并稳定所得的高价铜中间体以进行进一步的转化。通过采用该策略，以显着的区域选择性和立体选择性方式相继实现了未活化烯烃与二烷基氨基的分子间氨基卤化反应和三组分氨基叠氮化反应。这些反应是在中性条件下进行的，并且对各种 N-卤代二烷基胺和未活化的烯烃保持优异的官能团耐受性。进一步的机理研究和 DFT 计算支持 CC 双键协同迁移插入胺基自由基 - 金属络合物以形成 Cu(III) 中间体。
• Novel inhibitor compounds specific of secreted non-pancreatic human a<sb>2</sb>phospholipase of group II
  申请人：Heymans Francoise

  公开号：US20050075345A1

  公开（公告）日：2005-04-07

  The present invention relates to a compound of the following formula (I) and pharmaceutical compositions containing the compound of formula (I): wherein D, Y, A, B, p, q, W and R have the same meanings as defined in the specification.

  本发明涉及以下式（I）的化合物以及含有该化合物的药物组合物：其中D、Y、A、B、p、q、W和R的含义与规范中定义的含义相同。
• Synthesis of a novel heterocyclic system: 8-Fluro- 1,2,3,4,4a,10a-hexahydro-5<i>H</i>-[1]benzopyrano[2,3-<i>c</i>]pyridin-5-ol
  作者：Werner Löwe、Sonja Witzel、Norbert Matzanke、Joachim Buddrus

  DOI：10.1002/jhet.5570340613

  日期：1997.11

  The Synthesis of the title compound is described and its structure elucidated by 1H nmr spectroscopy.

  描述了标题化合物的合成，并通过1 H nmr光谱阐明了其结构。
• Strain-release amination
  作者：Ryan Gianatassio、Justin M. Lopchuk、Jie Wang、Chung-Mao Pan、Lara R. Malins、Liher Prieto、Thomas A. Brandt、Michael R. Collins、Gary M. Gallego、Neal W. Sach、Jillian E. Spangler、Huichin Zhu、Jinjiang Zhu、Phil S. Baran

  DOI：10.1126/science.aad6252

  日期：2016.1.15

  to learn just how tightly carbon atoms can be bound together. For instance, it's possible to form a bond between two opposite corners of an already strained four-membered ring to make an edge-sharing pair of triangles. Gianatassio et al. have now devised a general use for these and related molecular curiosities. They show that appropriately modified nitrogen centers can pop open the most highly strained

  打开一个环以固定另一个 好奇的化学家长期以来一直试图了解碳原子可以结合在一起的紧密程度。例如，可以在已经拉紧的四元环的两个相对角之间形成键，以形成共享边的三角形对。贾纳塔西奥等人。现在已经设计了这些和相关分子好奇心的一般用途。他们表明，适当修饰的氮中心可以打开张力最高的键，而使张力较小的环基序完好无损。通过这种方式，小环可以作为一种方便的化合物多样化元素出现，包括新的候选药物。科学，这个问题 p。241 通过使用更高张力的前体，将张力环附加到具有药用价值的化合物上。为了优化候选药物，现代药物化学家越来越多地转向一个非常规的结构主题：小而紧张的环系统。然而，引入取代基如双环 [1.1.1] 戊烷、氮杂环丁烷或环丁烷的难度通常超过合成母体支架本身的挑战。因此，迫切需要通用方法来快速直接地将这些基团附加到核心支架上。在这里，我们报告了一种利用有效弹簧加载的 C-C 和 C-N 键与药物化学中最常
• Synthesis and anti-parasitic activity of achiral N-benzylated phosphoramidic acid derivatives
  作者：Christiana M. Adeyemi、Anne C. Conibear、Marius K. Mutorwa、Iviwe C. Nokalipa、Michelle Isaacs、Dumisani Mnkandhla、Heinrich C. Hoppe、Kevin A. Lobb、Rosalyn Klein、Perry T. Kaye

  DOI：10.1016/j.bioorg.2020.103947

  日期：2020.8

  access a series of N-benzylated phosphoramidic acid derivatives as novel, achiral analogues of the established Plasmodium falciparum 1-deoxy-d-xylulose-5-phosphate reductase (PfDXR) enzyme inhibitor, FR900098. Bioassays of the targeted compounds and their synthetic precursors have revealed minimal antimalarial activity but encouraging anti-trypanosomal activity – in one case with an IC50 value of 5.4 µM

  合成途径已经被开发来访问一系列Ñ -benzylated氨基磷酸衍生物是新颖的，所建立的非手性类似物恶性疟原虫1-脱氧d -xylulose -5-磷酸还原酶（Pf的DXR）酶抑制剂，FR900098。对目标化合物及其合成前体的生物测定显示最小的抗疟疾活性，但可促进抗锥虫活性–在一种情况下，对造成锥g（非洲牛昏睡病）的寄生虫布鲁氏锥虫的IC 50值为5.4 µM 。相关计算机结果 讨论了在设计和评估这些化合物时进行的建模和对接研究。

表征谱图