4-二甲基氨基甲基苄胺 | 34490-85-2

• 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: 4-二甲基氨基甲基苄胺
• 中文别名: [4-(氨甲基)苄基二甲胺盐酸盐
• 英文名称: 4-(dimethylamino)methylbenzylamine
• 英文别名: p-dimethylaminomethylbenzylamine；1-(4-(aminomethyl)phenyl)-N,N-dimethylmethanamine；1-N,N-dimethylaminomethyl-4-aminomethylbenzene；4-Dimethylaminomethylbenzylamine；[4-[(dimethylamino)methyl]phenyl]methanamine
• CAS: 34490-85-2
• 化学式: C₁₀H₁₆N₂
• mdl: MFCD04107485
• 分子量: 164.25
• InChiKey: LYABQIBGTULUFB-UHFFFAOYSA-N

物化性质

• 沸点：
  82-84 °C(Press: 0.60 Torr)
• 密度：
  0.989±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  29.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2921590090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P305+P351+P338,P310,P330,P332+P313,P362,P403+P233,P405,P501
• 危险品运输编号：
  3259
• 危险性描述：
  H302,H315,H318,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-[4-(Aminomethyl)benzyl]-n,n-dimethylamine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
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

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Section 3. Composition/information on ingredients.
Ingredient name: N-[4-(Aminomethyl)benzyl]-n,n-dimethylamine
CAS number: 34490-85-2

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C10H16N2
Molecular weight: 164.3

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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：

  4-二甲基氨基甲基苄胺 在 diamino oxidase 水 、 氧气 作用下， 生成 4-二甲基氨基甲基-苯甲醛
  参考文献：
  名称：

  来自 Lens esculenta 幼苗的二胺氧化酶：纯化和特性

  摘要：

  摘要 一种二胺氧化酶 (DAO) (EC 1.4.3.6) 已从扁豆幼苗中纯化至均质。纯化的蛋白质的 MW 为 154 000，由两个明显相同的亚基组成。它每摩尔含有两个 CU 2+ 原子和一个类羰基基团。纯化后的酶在浓缩溶液中呈粉红色，在可见光区显示出宽阔、清晰的吸收带，以 498 nm 为中心。ESR 光谱是典型的四方对称 Cu 2+ 。该酶仅氧化脂肪族二胺和亚精胺，形成相应的醛、过氧化氢和氨。腐胺和尸胺的氧化速度最快，当测试更长的二胺时，氧化速率会降低。

  DOI：

  10.1016/0031-9422(83)80004-1
• 作为产物：
  描述：

  4-[(二甲基氨基)甲基]苯甲腈 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 以41%的产率得到4-二甲基氨基甲基苄胺
  参考文献：
  名称：

  基于结构的设计，合成和具有潜在选择性激酶抑制作用的新型阿洛嗪类似物的抗肿瘤活性。

  摘要：

  蛋白激酶是癌症治疗的有希望的治疗靶标。在这里，我们应用了多种方法来优化我们报道的阿洛嗪支架的效价和选择性。杂三环系统位置2的柔性部分被纳入以适合ATP结合位点，并延伸到相邻的变构位点，并选择性抑制蛋白激酶。这种设计导致对ABL1，CDK1 / Cyclin A1，FAK和SRC激酶的潜在选择性抑制作用达到30-59％。优化的铅（10b； IC50 = 40 nM）对乳腺癌（MCF-7）细胞的细胞毒性提高了约50倍。许多化合物显示出对卵巢（A2780）和结肠癌（HCT116）细胞潜在的细胞毒性，可提高约10-30倍（IC50 5-17 nM）。膜联蛋白-V / PI凋亡测定的结果表明，与MCF-7细胞的媒介物对照相比，许多化合物可诱导明显的早期死亡（89-146％）和显着晚期的（556-1180％）细胞死亡。SAR表明，5-脱氮杂恶嗪比Alo-1和FAK激酶具有更高的选择性。GoldScor

  DOI：

  10.1016/j.ejmech.2018.04.029

文献信息

• SUBSTITUTED SULFONAMIDE COMPOUNDS
  申请人：OBERBOERSCH Stefan

  公开号：US20080153843A1

  公开（公告）日：2008-06-26

  Substituted sulfonamide derivatives, a process for their preparation, pharmaceutical compositions containing these compounds, and to the use of substituted sulfonamide derivatives in the treatment or inhibition of pain and/or various disorders or disease states.

  磺胺取代物，其制备方法，含有这些化合物的药物组合物，以及磺胺取代物在治疗或抑制疼痛和/或各种疾病或疾病状态中的用途。
• [EN] SMALL MOLECULE ACTIVATORS OF NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT) AND USES THEREOF<br/>[FR] ACTIVATEURS À PETITES MOLÉCULES DE NICOTINAMIDE PHOSPHORIBOSYLTRANSFÉRASE (NAMPT) ET LEURS UTILISATIONS
  申请人：SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INST

  公开号：WO2018132372A1

  公开（公告）日：2018-07-19

  Provided herein are small molecule activators of Nicotinamide Phosphoribosyltransferase (NAMPT), compositions comprising the compounds, and methods of using the compounds and compositions.

  本文提供了尼古丁酰胺磷酸核糖转移酶（NAMPT）的小分子激活剂，包括这些化合物的组合物，以及使用这些化合物和组合物的方法。
• Structural modifications of the serotonin 5-HT7 receptor agonist N-(4-cyanophenylmethyl)-4-(2-biphenyl)-1-piperazinehexanamide (LP-211) to improve in vitro microsomal stability: A case study
  作者：Enza Lacivita、Sabina Podlewska、Luisa Speranza、Mauro Niso、Grzegorz Satała、Roberto Perrone、Carla Perrone-Capano、Andrzej J. Bojarski、Marcello Leopoldo

  DOI：10.1016/j.ejmech.2016.05.005

  日期：2016.9

  and α1 adrenergic receptors. Compound 50 showed 3-fold higher in vitro stability towards oxidative metabolism than 1 and was able to stimulate neurite outgrowth in neuronal primary cultures through the 5-HT7 receptor in a shorter time and at a lower concentration than the agonist 1. A preliminary disposition study in mice revealed that compound 50 was metabolically stable and was able to pass the blood–brain

  5-HT 7血清素受体正在揭示神经发育和神经精神疾病的创新治疗策略的有希望的目标。在这里，我们报告选择性和脑渗透5-HT 7受体激动剂LP-211（1）的三十个长链芳基哌嗪类似物的合成，旨在增强对微粒体氧化代谢的稳定性。使用了常用的药物化学策略（例如，降低了整体的亲脂性，引入了吸电子基团，阻断了可能的新陈代谢易位部位）和体外测试了微粒体的稳定性。数据表明，采用的设计策略不会直接转化为稳定性的提高。相反，化合物的代谢稳定性与在分子的明确定义的区域中特定取代基的存在有关。收集的数据允许构建机器学习模型，该模型在给定的化学空间内能够描述和定量预测化合物的代谢稳定性。大部分的合成的化合物的保持高亲和性对5-HT 7种受体，并显示向选择性5-HT 6和多巴胺d 2个受体和不同的选择性5-HT 1A和α 1个肾上腺素能受体。化合物50表现出比1高3倍的体外抗氧化代谢稳定性，并且能够通过5-HT 7受体
• Chemical compounds
  申请人：——

  公开号：US20030225094A1

  公开（公告）日：2003-12-04

  Compounds of the general structural formula (I) and use of the compounds and salts and solvates thereof, as therapeutic agents. 1

  通用结构式（I）的化合物及其盐和溶剂合物的用途，作为治疗剂。
• Non-peptide GnRH agents
  申请人：Agouron Pharmaceuticals, Inc.

  公开号：US06218426B1

  公开（公告）日：2001-04-17

  Non-peptide GnRH agents capable of inhibiting the effect of gonadotropin-releasing hormone are of the following general formula, where X1, X2, Y, and are defined variables: Such compounds and their pharmaceutically acceptable salts, multimers, prodrugs, and active metabolites are suitable for treating mammalian reproductive disorders and steroid hormone-dependent tumors as well as for regulating fertility, where suppression of gonadotropin release is indicated. Methods for synthesizing the compounds and intermediates useful in their preparation are also described.

  非肽类GnRH药物能够抑制促性腺激素释放激素的作用，其一般公式如下，其中X1、X2、Y为定义的变量：这类化合物及其药用盐、多聚体、前药和活性代谢物适用于治疗哺乳动物的生殖障碍和类固醇激素依赖性肿瘤，以及调节生育能力，其中指示抑制促性腺激素释放。还描述了合成这些化合物和其制备中有用的中间体的方法。