3-氨基-N,N-二乙基苯甲酰胺 | 68269-83-0

• 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: 3-氨基-N,N-二乙基苯甲酰胺
• 英文名称: 3-amino-N,N-diethylbenzamide
• 英文别名: m-aminobenzoic acid diethylamide；3-amino-(N,N-diethyl) benzamide；3-N,N-Diethylcarbamoyl-anilin
• CAS: 68269-83-0
• 化学式: C₁₁H₁₆N₂O
• mdl: MFCD00025279
• 分子量: 192.261
• InChiKey: PECCRTHITMTOJM-UHFFFAOYSA-N

物化性质

• 沸点：
  372.0±25.0 °C(Predicted)
• 密度：
  1.068±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  46.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-Amino-N,N-diethylbenzamide
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Amino-N,N-diethylbenzamide
CAS number: 68269-83-0

---

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.

---

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.

---

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.

---

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.
Store in closed vessels.
Storage:

---

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.

---

Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C11H16N2O
Molecular weight: 192.3

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氨基-N,N-二乙基苯甲酰胺 在 镍 氢气 、 三乙胺 、 三氯化磷 作用下， 以 四氢呋喃 、 甲醇 、 甲苯 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 生成 N-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
  参考文献：
  名称：

  Acryloylamino-salicylanilides as EGFR PTK inhibitors

  摘要：

  A series of acryloylamino-salicylanilides were synthesized as inhibitors of EGFR PTK. A strategy of pseudo six-membered ring formed through intramolecular hydrogen bonding in salicylanilides is employed to mimic the planar pyrimidine ring of quinazoline EGFR inhibitors. Acrylamido moiety is incorporated to target the Cys-773 of EGFR specifically. Some of the obtained compounds exhibited good activity as EGFR inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.088
• 作为产物：
  描述：

  tert-butyl 3-(diethylcarbamoyl)phenylcarbamate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 8.0h， 以100%的产率得到3-氨基-N,N-二乙基苯甲酰胺
  参考文献：
  名称：

  基于结构的新型和选择性5-羟色胺2B受体拮抗剂治疗肠易激综合征的发现

  摘要：

  在这里，我们采用了基于结构的配体发现技术，以探索最近确定的5-羟色胺2B（5-HT 2B）受体的晶体结构。鉴定出了十种含有新型化学支架的化合物。其中，有七个分子在细胞功能测定中具有活性，其中最有力的一个，其IC 50值为27.3 nM。然后，我们通过设计，合成和测试一系列结构修饰，系统地研究了该支架的结合特性。结构-活性关系研究强烈支持我们预测的结合模型。跨越11种5-HT受体的结合谱表明，这些化合物对5-HT 2B受体具有高度选择性。口服化合物15（30 mg / kg）可明显减轻肠易激综合征（IBS）大鼠内脏超敏性。我们希望这种新型支架将为开发用于治疗IBS的5-HT 2B拮抗剂奠定基础。

  DOI：

  10.1021/acs.jmedchem.5b01631

文献信息

• Fused heterocyclic compounds useful as kinase modulators
  申请人：Vaccaro Wayne

  公开号：US20070078136A1

  公开（公告）日：2007-04-05

  Compounds having the formula (1), and enantiomers, and diastereomers, pharmaceutically-acceptable salts, thereof, are usefuil as kinase modulators, including MK2 modulation, wherein one of E and F is a nitrogen atom and the other of E and F is a carbon atom, Z is N or CR 3 , and R 1 , R 2 , R 3 , X and Y are as defined herein.

  具有化学式（1）的化合物，以及其对映体、非对映体、药用可接受的盐，可用作激酶调节剂，包括MK2调节，其中E和F中的一个是氮原子，另一个是碳原子，Z是N或CR3，R1、R2、R3、X和Y如本文所定义。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2013096151A1

  公开（公告）日：2013-06-27

  The invention is directed to substituted quinoline derivatives. Specifically, the invention is directed to compounds according to Formula (I): wherein R1, R2, R3; R4; and R5 are defined herein. The compounds of the invention are inhibitors of lactate dehydrogenase A and can be useful in the treatment of cancer and diseases associated with tumor cell metabolism, such as cancer, and more specifically cancers of the breast, colon, prostate and lung. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting lactate dehydrogenase A activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  该发明涉及取代喹啉衍生物。具体而言，该发明涉及符合以下式（I）的化合物：其中R1、R2、R3；R4；和R5在此处被定义。该发明的化合物是乳酸脱氢酶A的抑制剂，可用于治疗癌症和与肿瘤细胞代谢相关的疾病，如乳腺癌、结肠癌、前列腺癌和肺癌等。因此，该发明进一步涉及包含该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包含该发明化合物的药物组合物来抑制乳酸脱氢酶A活性和治疗相关疾病的方法。
• Cooperative binding and extraction of sodium nitrite by a ditopic receptor incorporated into a polymeric resin
  作者：K. Ziach、M. Karbarz、J. Romański

  DOI：10.1039/c6dt02235a

  日期：——

  Simple ion pair receptors were synthesised and characterized in solution. The modular design of these receptors facilitated the preparation of a functionally analogous polymeric material able to extract sodium nitrite from acetonitrile solution.

  合成了简单的离子对受体并在溶液中表征。这些受体的模块化设计促进了能够从乙腈溶液中提取亚硝酸钠的功能类似的聚合物材料的制备。
• Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2
  作者：Zhe Nie、Carin Perretta、Philip Erickson、Stephen Margosiak、Robert Almassy、Jia Lu、April Averill、Kraig M. Yager、Shaosong Chu

  DOI：10.1016/j.bmcl.2007.05.041

  日期：2007.8

  The structure-based design, synthesis, and anticancer activity of novel inhibitors of protein kinase CK2 are described. Using pyrazolo[1,5-a][1,3,5]triazine as the core scaffold, a structure-guided series of modifications provided pM inhibitors with microM-level cytotoxic activity in cell-based assays with prostate and colon cancer cell lines.

  描述了基于结构的设计，合成和蛋白激酶CK2新型抑制剂的抗癌活​​性。使用吡唑并[1,5-a] [1,3,5]三嗪作为核心支架，结构导向的一系列修饰为基于pM的前列腺癌和结肠癌细胞系细胞检测中的pM抑制剂提供了microM级的细胞毒活性。 。
• Pyrazole-amides and -sulfonamides
  申请人：Atkinson N. Robert

  公开号：US20050049237A1

  公开（公告）日：2005-03-03

  Compounds, compositions and methods are provided which are useful in the treatment of diseases through the inhibition of sodium ion flux through voltage-dependent sodium channels. More particularly, the invention provides pyrazole-amides and -sulfonamides, compositions and methods that are useful in the treatment of central or peripheral nervous system disorders, particularly pain and chronic pain by blocking sodium channels associated with the onset or recurrance of the indicated conditions. The compounds, compositions and methods of the present invention are of particular use for treating neuropathic or inflammatory pain by the inhibition of ion flux through a channel that includes a PN3 subunit.

  本发明提供了一种通过抑制电压依赖性钠通道中的钠离子流来治疗疾病的化合物、组合物和方法。更具体地，本发明提供了吡唑酰胺和磺酰胺，以及其组合物和方法，这些化合物、组合物和方法对于治疗中枢或外周神经系统疾病特别是疼痛和慢性疼痛非常有用，通过阻止与所述疾病的发作或复发有关的钠通道。本发明的化合物、组合物和方法特别适用于通过抑制包括PN3亚基的通道中的离子流来治疗神经病理性或炎性疼痛。