2-二甲基氨基苯甲酸乙酯 | 55426-74-9

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 2-二甲基氨基苯甲酸乙酯
• 中文别名: 2-二甲氨基苯甲酸乙酯；N,N-二甲基邻氨基苯甲酸乙酯
• 英文名称: dimethylaminobenzoic acid ethyl ester
• 英文别名: 2-dimethylamino-benzoic acid ethyl ester；o-dimethylamino benzoic acid ethyl ester；ethyl 2-(dimethylamino)benzoate；ethyl 2-dimethylaminobenzoate；2-(dimethylamino)benzoate；ethyl dimethylaminobenzoate
• CAS: 55426-74-9
• 化学式: C₁₁H₁₅NO₂
• mdl: MFCD00009110
• 分子量: 193.246
• InChiKey: ORBFAMHUKZLWSD-UHFFFAOYSA-N

物化性质

• 沸点：
  281.2±23.0 °C(Predicted)
• 密度：
  1.061
• 闪点：
  98 °C
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 海关编码：
  2922499990
• 储存条件：
  存放于阴凉干燥处。

SDS

Name:	Ethyl-2-dimethylaminobenzoate Material Safety Data Sheet
Synonym:
CAS:	55426-74-9

Section 1 - Chemical Product MSDS Name:Ethyl-2-dimethylaminobenzoate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
55426-74-9	Ethyl-2-dimethylaminobenzoate		259-634-3

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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 water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 55426-74-9: 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: Solid
Color: Not available.
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: C11H15NO2
Molecular Weight: 193.24

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 55426-74-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl-2-dimethylaminobenzoate - 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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 55426-74-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 55426-74-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 55426-74-9 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：

  2-二甲基氨基苯甲酸乙酯 在 sodium methylate 、 potassium carbonate 作用下， 以 乙醇 为溶剂， 反应 12.0h， 生成 2-cyano-3-(2-(dimethylamino)phenyl)quinoxaline-1,4-dioxide
  参考文献：
  名称：

  靶向肿瘤低氧的偶氮芳香氮氧化物-氯乙基亚 硝基脲偶联分子及其制备方法和应用

  摘要：

  本发明提供一种靶向肿瘤低氧的偶氮芳香氮氧化物‑氯乙基亚硝基脲偶联分子及其制备方法和应用，该偶联分子的结构如通式(I)所示：其中R为OH，NH2，N(CH3)2，NHCH3，N(CH2CH3)2，NHCH2CH3中的一种；R1为H，CH3，OCH3，NO2，Cl，Br中的一种；n为2‑6的整数。本发明提供的偶氮芳香氮氧化物‑氯乙基亚硝基脲偶联分子能够靶向性的在低氧区域发挥细胞毒性作用和AGT抑制剂的作用，抑制肿瘤细胞的生长，具有低氧靶向性、抗肿瘤、抗耐药性、抗血管生成的特点。

  公开号：

  CN108484604B
• 作为产物：
  描述：

  2-氨基苯甲酸乙酯 、 碘甲烷 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 12.0h， 以73%的产率得到2-二甲基氨基苯甲酸乙酯
  参考文献：
  名称：

  Ir催化的C–H活化中的非共价相互作用：L型配体，用于芳族酯的部分选择性硼化反应

  摘要：

  描述了一种用于芳族酯的对位选择性硼化的有效策略。为了获得高的对位选择性，已经开发了一种新的催化体系，该体系改变了联吡啶的核心结构。有人提出，L型配体对于通过非共价相互作用识别酯羰基的氧原子的功能至关重要，这为超选择性C–H活化/硼化提供了空前的控制因素。

  DOI：

  10.1021/jacs.7b04490

文献信息

• Acetic Acid Accelerated Visible-Light Photoredox Catalyzed<i>N</i>-Demethylation of<i>N,N</i>-Dimethylaminophenyl Derivatives
  作者：Guolin Wu、Yazhen Li、Xuemei Yu、Yu Gao、Haijun Chen

  DOI：10.1002/adsc.201601108

  日期：2017.2.20

  N,N‐Dimethylaminophenyl moiety is a common fragment in medicinal chemistry as several pharmaceuticals bearing this privileged motif are on the market and under clinical evaluation. Oxidative N‐demethylation is generally regarded as the major metabolic pathway. However, pharmacokinetics, metabolites studies as well as the further structural modification are precluded by the impracticality of chemical

  N，N-二甲基氨基苯基部分是药物化学中的常见片段，因为带有这种特权基序的几种药物已在市场上出售并正在临床评估中。氧化性N-去甲基化通常被认为是主要的代谢途径。但是，化学合成的不切实际性排除了药代动力学，代谢产物的研究以及进一步的结构修饰。这里，我们报告，乙酸可以加速显著可见光photoredox催化Ñ的-demethylation N，N- -dimethylaminophenyl衍生物。这种方法很容易进行大规模反应，甚至可能用于潜在的工业生产。
• [EN] DENTAL COMPOSITION<br/>[FR] COMPOSITION DENTAIRE
  申请人：DENTSPLY DETREY GMBH

  公开号：WO2018108948A1

  公开（公告）日：2018-06-21

  The present invention relates to a dental composition comprising a specific polymerizable compound and a polymerization initiator system. Furthermore, the present invention relates to the specific polymerizable compound as such and its use in a dental composition. The specific polymerizable compound of the present invention has an N-allyl (meth)acrylamide group, which nitrogen atom is substituted with an alkyl or alkenyl group optionally substituted by a group selected from a hydroxyl group, a C1-4 alkoxy group, a tertiary amino group and a carboxyl group, wherein 1 to 8 carbon atoms in the main chain of the alkyl or alkenyl group may independently from each other be replaced by a heteroatom selected from an oxygen atom and a sulfur atom.

  本发明涉及一种包括特定可聚合化合物和聚合引发剂体系的牙科组合物。此外，本发明涉及所述特定可聚合化合物本身及其在牙科组合物中的使用。本发明的特定可聚合化合物具有N-烯丙基（甲基）丙烯酰胺基团，该氮原子被烷基或烯基取代，该烷基或烯基可以选择性地被羟基、C1-4烷氧基、三级胺基和羧基中的一种取代，其中烷基或烯基中的主链的1至8个碳原子可以分别被氧原子和硫原子中选择的杂原子所取代。
• PHOTO ACTIVE AGENTS
  申请人：Hewlett-Packard Development Company, L.P.

  公开号：US20190276482A1

  公开（公告）日：2019-09-12

  The present disclosure is drawn to a photo active agent which includes a bisacylphosphinic compound in the form of an acid or salt having Structure I: where A and A′ are independently aryl or from C2 to C8 lower alkyl; M is H, a monovalent cation, a divalent cation, or mixture thereof; n is 1 or 2; and q is 1 or 2. The photo active agent can be present in a composition that includes from 0.001 wt % to 5 wt % of a dialcohol phosphinic acid precursor or dialcohol phosphinic salt of the bisacylphosphinic compound of Structure I.

  本公开涉及一种光活性剂，其包括一种以酸或盐的形式存在的双酰基膦化合物，具有结构I：其中A和A′分别是芳基或C2至C8低碳链烷基；M是H、一价阳离子、二价阳离子或它们的混合物；n为1或2；q为1或2。该光活性剂可以存在于包含结构I双酰基膦化合物的二元醇膦酸前体或二元醇膦盐，其含量在0.001重量%至5重量%之间的组合物中。
• Organic polymers and novel polymerizable compound
  申请人：——

  公开号：US20030166808A1

  公开（公告）日：2003-09-04

  Organic polymers having water contact angles of 20° or smaller, preferably 7° or smaller and equipped with both high wettability and high transparency. The organic polymers may contain as partial structures polar structures of about 3 debyes or higher in dipole moment and are available especially from polymerization of polymerizable compounds having alkylene(thio)urea structures.

  具有20°或更小水接触角的有机聚合物，最好是7°或更小，并具有高润湿性和高透明度。这些有机聚合物可能包含大约3德拜或更高偶极矩的极性结构，特别是从具有烷基(硫)脲结构的可聚合化合物的聚合中获得。
• Mono-<i>N</i>-methylation of Functionalized Anilines with Alkyl Methyl Carbonates over NaY Faujasites. 4. Kinetics and Selectivity
  作者：Maurizio Selva、Pietro Tundo、Tommaso Foccardi

  DOI：10.1021/jo048076r

  日期：2005.4.1

  transesterification reactions. Aromatic substituents, however, modify the relative reactivity of amines 1−4: good evidence suggests that, not only steric and electronic effects, but, importantly, direct acid−base interactions between substituents and the catalyst are involved. Weakly acidic groups (OH, CH2OH, CONH2, pKa ≥ 10) may help the reaction, while aminobenzoic acids (pKa of 4−5) are the least reactive

  在的NaY八面沸石的催化剂存在下，双官能的苯胺的反应（1 - 4：XC 6 H ^ 4 NH 2 ; X = OH，CO 2 H，CH 2 OH，和CONH 2）与甲基碳酸烷基酯[MeOCO 2 R'：R'= Me或MeO（CH 2）2 O（CH 2）2 ]以非常高的单-N-甲基选择性（XC 6 H 4 NHMe最高可达99％）和化学选择性进行，其他亲核功能（OH，CO 2 H，CH 2 OH，CONH2）完全保存，不受烷基化和/或酯交换反应的影响。芳族取代基，然而，修饰胺的相对反应性1 - 4：良好的证据表明，不仅空间和电子效果，但是，重要的是，取代基和所述催化剂之间的直接酸-碱相互作用的参与。弱酸性基团（OH，CH 2 OH，CONH 2，P ķ一个≥10）可有助于反应，而氨基苯甲酸（对ķ一个4-5）是至少反应性的底物。溶剂的极性也会影响反应，在二甲苯中比在极性更大的二甘醇二甲醚中要快

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