N-(4-甲氧基苄基)环丙胺 1盐酸盐 | 70894-71-2

• 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: N-(4-甲氧基苄基)环丙胺 1盐酸盐
• 中文别名: N-(4-甲氧基苄基)环丙胺1HCL；N-4-甲氧基苄基环丙胺；N-(4-甲氧基苄基)环丙基胺；N-(4-甲氧基苄基)环丙胺1盐酸盐
• 英文名称: N-(4-methoxybenzyl)cyclopropanamine
• 英文别名: N-[(4-methoxyphenyl)methyl]cyclopropanamine
• CAS: 70894-71-2
• 化学式: C₁₁H₁₅NO
• mdl: MFCD07310991
• 分子量: 177.246
• InChiKey: QVRKRVOSGOVKPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  21.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2922299090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险品运输编号：
  2735
• 危险性描述：
  H314

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-(4-Methoxybenzyl)cyclopropanamine
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
P260: Do not breathe dust/fume/gas/mist/vapours/spray
P303+P361+P353: IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P301+P330+P331: IF SWALLOWED: Rinse mouth. Do NOT induce vomiting
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: N-(4-Methoxybenzyl)cyclopropanamine
CAS number: 70894-71-2

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C11H15NO
Molecular weight: 177.2

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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
UN Number: UN3259 Class: 8 Packing group: III
Proper shipping name: AMINES, SOLID, CORROSIVE, N.O.S. OR POLYAMINES, SOLID, CORROSIVE, N.O.S. (N-
(4-Methoxybenzyl)cyclopropanamine)

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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：

  N-(4-甲氧基苄基)环丙胺 1盐酸盐 在 水 、 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 反应 2.5h， 生成
  参考文献：
  名称：

  鉴定咪唑并[1,2-b]哒嗪 TYK2 假激酶配体作为 TYK2 信号传导的有效和选择性变构抑制剂†‡

  摘要：

  作为非受体酪氨酸激酶 Janus (JAK) 家族的成员，TYK2 介导促炎细胞因子的信号传导，包括 IL-12、IL-23 和 1 型干扰素 (IFN)，因此代表了一个有吸引力的潜在靶点治疗这些细胞因子已被证明发挥作用的各种免疫炎症疾病。继我们之前报道 TYK2 的假激酶结构域 (JH2) 的配体抑制细胞因子介导的催化 (JH1) 结构域受体激活之后，咪唑并[1,2-b]哒嗪 (IZP) 7 被认为是一种有前途的药物。击中化合物。通过对 IZP 支架的每个取代基进行迭代修饰，细胞效力得到提高，同时保持对 JH1 结构域的选择性。这些研究导致了 JH2 选择性 TYK2 抑制剂29的发现，该抑制剂在小鼠口服给药后提供了令人鼓舞的全身暴露。磷酸二酯酶 4 (PDE4) 被确定为 IZP 配体的脱靶和潜在责任，通过对代表性配体的 X 射线共晶结构分析确定的选择性向量进行详细阐述，获得了 TYK2

  DOI：

  10.1039/c6md00560h
• 作为产物：
  描述：

  4-甲氧基苯甲醛 在 sodium tetrahydroborate 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 N-(4-甲氧基苄基)环丙胺 1盐酸盐
  参考文献：
  名称：

  涉及功能化二硫代氨基甲酸酯和三苯基膦的 Ni(II) 配合物的合成和光谱表征：（N-环丙基-N-（4-氟苄基）二硫代氨基甲酸-S，S'）（硫氰酸根合-N）（三苯基膦）镍（II）中的拮抗作用

  摘要：

  摘要 十二种新的镍 (II) 配合物，即 [Ni(S2CNRR')2](1-6) 和 [Ni(S2CNRR')(NCS)(PPh3)](7-12) [其中 R = 环丙基 (cPr); R' = 2HO–C6H4–CH2– (1,7)、3HO–C6H4–CH2– (2,8)、4HO–C6H4–CH2– (3,9)、4CH3O–C6H4–CH2– (4,10) , 4F–C6H4–CH2– (5,11), 4Cl–C6H4–CH2– (6,12)] 已通过元素分析、IR、UV–Vis 和 NMR（1H 和 13C）光谱制备和表征。对（N-环丙基-N-（4-氟苄基）二硫代氨基甲酸根-S，S'）（硫氰酸根合-N）-（三苯基膦）镍（II）进行单晶X射线结构分析。与均配配合物 1-6 相比，vC-N 硫脲的波数增加和杂配配合物 7-12 的化学位移值降低是由于电子密度从二硫代氨基甲酸酯部分向金属中心的中间漂移，增加碳氮双键特性。C-N

  DOI：

  10.1016/j.molstruc.2015.08.053

文献信息

• Isoindoline, azaisoindoline, dihydroindenone and dihydroazaindenone inhibitors of Mnk1 and Mnk2
  申请人：eFFECTOR THERAPEUTICS, INC.

  公开号：US10112955B2

  公开（公告）日：2018-10-30

  The present invention provides synthesis, pharmaceutically acceptable formulations and uses of compounds in accordance with Formula I, or a stereoisomer, tautomer or pharmaceutically acceptable salt thereof. For Formula I compounds A1, A2, A3, A4, A5, W1, Y, R1, R2, R3, R4, R5, R6a, R6b, R7, R8, R8a, R8b, R9, R9a, R9b, and R10 and subscript “n” are as defined in the specification. The inventive Formula I compounds are inhibitors of Mnk and find utility in any number of therapeutic applications, including but not limited to treatment of inflammation and various cancers.

  本发明提供了根据式I合成的化合物、药用可接受的配方和用途，或其立体异构体、互变异构体或药用可接受的盐。 对于式I中的化合物A1、A2、A3、A4、A5、W1、Y、R1、R2、R3、R4、R5、R6a、R6b、R7、R8、R8a、R8b、R9、R9a、R9b和R10以及下标“n”，如规范中所定义。创新的式I化合物是Mnk的抑制剂，并在许多治疗应用中发挥作用，包括但不限于治疗炎症和各种癌症。
• Heteroarylcarboxylic acid amides, the preparation thereof and their use as pharmaceutical compositions
  申请人：Boehringer Ingelheim Pharma KG

  公开号：US20030073836A1

  公开（公告）日：2003-04-17

  A compound of formula 1 wherein: A a , R a , X 1 to X 4 , Het, and R 5 to R 7 are defined as in claim 1, the isomers and the salts thereof, particularly the physiologically acceptable salts thereof, which are valuable inhibitors of the microsomal triglyceride-transfer protein (MTP), medicaments containing these compounds and their use, as well as the preparation thereof.

  根据权利要求1中定义的Aa、Ra、X1至X4、Het和R5至R7，本发明的化合物公式1包括这些化合物的同分异构体和盐，尤其是具有生理活性的盐，它们是微囊体甘油三酯转移蛋白（MTP）的有效抑制剂，含有这些化合物的药物及其用途，以及这些化合物的制备方法。
• [EN] IMIDAZOPYRIDAZINECARBONITRILES USEFUL AS KINASE INHIBITORS<br/>[FR] IMIDAZOPYRIDAZINECARBONITRILES POUVANT ÊTRE EMPLOYÉS EN TANT QU'INHIBITEURS DE KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010042699A1

  公开（公告）日：2010-04-15

  The invention provides compounds of Formula (I) and pharmaceutically acceptable salts thereof. The Formula (I) imidazopyridazines inhibit protein kinase activity thereby making them useful as anticancer agents.

  该发明提供了式（I）的化合物及其药用可接受的盐。式（I）的咪唑吡啶嗪抑制蛋白激酶活性，因此使它们作为抗癌药物有用。
• CK2 INHIBITORS, COMPOSITIONS AND METHODS THEREOF
  申请人：Polaris Pharmaceuticals

  公开号：US20170369489A1

  公开（公告）日：2017-12-28

  The present invention provides synthesis, pharmaceutically acceptable formulations and uses of compounds in accordance with Formula (I), or a stereoisomer, a tautomer or a pharmaceutically acceptable salt thereof. For Formula (I) compounds R 1 , R 2 , R 3 , Ar and Z are as defined in the specification. The inventive Formula (I) compounds are inhibitors of CK2 and find utility in any number of therapeutic applications, including but not limited to treatment of proliferative disorders such as cancer, inflammation and immunological disorders.

  本发明提供了根据式（I）的化合物的合成、药用可接受的配方和用途，或其立体异构体、互变异构体或药用可接受的盐。对于式（I）化合物，R1、R2、R3、Ar和Z的定义如规范中所述。这种创新的式（I）化合物是CK2的抑制剂，在许多治疗应用中发挥作用，包括但不限于治疗增生性疾病，如癌症、炎症和免疫性疾病。
• [EN] SUBSTITUTED IMIDAZOPYRIDAZINES USEFUL AS KINASE INHIBITORS<br/>[FR] IMIDAZOPYRIDAZINES SUBSTITUÉES UTILES EN TANT QU'INHIBITEURS DE KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2009100375A1

  公开（公告）日：2009-08-13

  The invention provides compounds of formula I and pharmaceutically acceptable salts thereof. The formula I imidazopyridazines inhibit protein kinase activity thereby making them useful as anticancer agents.

  这项发明提供了式I的化合物及其药用盐。式I的咪唑吡啶嗪抑制蛋白激酶活性，因此使它们作为抗癌药物有用。