2-(N,N-二甲基阿甲基)苯酚酸酯 | 85107-53-5

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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-(N,N-二甲基阿甲基)苯酚酸酯
• 中文别名: 2-(N,N-二甲基氨基甲基)苯基硼酸；2-(N,N-二甲基氨甲基)苯硼酸
• 英文名称: (2-((dimethylamino)methyl)phenyl)boronic acid
• 英文别名: 2-(N,N-dimethylaminomethyl)phenylboronic acid；[2-[(dimethylamino)methyl]phenyl]boronic acid
• CAS: 85107-53-5
• 化学式: C₉H₁₄BNO₂
• mdl: MFCD01318999
• 分子量: 179.027
• InChiKey: VUDCTLOJEPCNRS-UHFFFAOYSA-N

物化性质

• 沸点：
  309.1±44.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.57
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 安全说明：
  S26,S37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  0-6°C冷藏

SDS

Name:	2-(N N-Dimethylaminomethyl)Phenylboronic Acid Material Safety Data Sheet
Synonym:	None Known
CAS:	85107-53-5

Section 1 - Chemical Product MSDS Name:2-(N N-Dimethylaminomethyl)Phenylboronic Acid Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
85107-53-5	2-(N,N-Dimethylaminomethyl)Phenylboron	ca. 100	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4C/39F.)

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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# 85107-53-5: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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: C9H14BNO2
Molecular Weight: 179.02

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, acids, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, boron oxides.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 85107-53-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(N,N-Dimethylaminomethyl)Phenylboronic Acid - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 85107-53-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 85107-53-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 85107-53-5 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-(N,N-二甲基阿甲基)苯酚酸酯 在 三苯基膦钯 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 生成 (3'-difluoromethylbiphenyl-2-ylmethyl)dimethylamine hydrochloride
  参考文献：
  名称：

  Substituted 2-dialkylaminoalkylbiphenyl derivatives

  摘要：

  取代的2-二烷基氨基烷基联苯衍生物，其制备方法，包含这些化合物的药物组合物，以及使用这些化合物制备药物和治疗疾病的方法。

  公开号：

  US20020198251A1
• 作为产物：
  描述：

  2-甲酰基苯硼酸 、 二甲胺 在 magnesium sulfate 作用下， 以 甲醇 为溶剂， 反应 3.5h， 以89%的产率得到2-(N,N-二甲基阿甲基)苯酚酸酯
  参考文献：
  名称：

  Malleable and Self-Healing Covalent Polymer Networks through Tunable Dynamic Boronic Ester Bonds

  摘要：

  Despite numerous strategies involving dynamic covalent bond exchange for dynamic and self-healing materials, it remains a challenge to be able to tune the malleability and self-healing properties of bulk materials through simple small molecule perturbations. Here we describe the use of tunable rates of boronic ester transesterification to tune the malleability and self-healing efficiencies of bulk materials. Specifically, we used two telechelic diboronic ester small molecules with variable transesterification kinetics to dynamically cross-link 1,2-diol-containing polymer backbones. The sample cross-linked with fast-exchanging diboronic ester showed enhanced malleability and accelerated healing compared to the slow-exchanging variant under the same conditions. Our report demonstrates the possibility of transferring small molecule kinetics to dynamic properties of bulk solid material and may serve as a guide for the rational design of tunable dynamic materials.

  DOI：

  10.1021/jacs.5b03551
• 作为试剂：
  描述：

  3-(二氟甲基)-1-甲基-1H-吡唑-4-羧酸 、 2-([1,1'-bi(cyclopropane)]-2-yl)aniline 在 2-(N,N-二甲基阿甲基)苯酚酸酯 作用下， 以 xylene 为溶剂， 反应 10.0h， 生成 氟唑环菌胺
  参考文献：
  名称：

  [EN] PROCESS FOR THE PREPARATION OF AMIDES
  [FR] PROCÉDÉ POUR LA FABRICATION D'AMIDES

  摘要：

  本发明涉及一种制备具有杀真菌活性的化合物，例如三环胺衍生物（I）的方法。该方法涉及在硼酸催化剂或锑催化剂的存在下，将羧基5酸（例如化合物II）与苯胺（例如化合物III）偶联。（II）（III）（I）中，R1、R2、R3、R4、R5、R6、R7、X、Y和Het在规范中定义。

  公开号：

  WO2009138375A1

文献信息

• [EN] 2-METHYL-QUINAZOLINES<br/>[FR] 2-MÉTHYL-QUINAZOLINES
  申请人：BAYER PHARMA AG

  公开号：WO2018172250A1

  公开（公告）日：2018-09-27

  The present invention describes 2-methyl-quinazoline compounds of general formula (I), methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions. The 2-methyl substituted quinazoline compounds of general formula(I) effectively and selectively inhibit the Ras-Sos interaction without significantly targeting the EGFR receptor. They are therefore useful for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, such as cancer as a sole agent or in combination with other active ingredients.

  本发明描述了一般式(I)的2-甲基喹唑啉化合物，制备该化合物的方法，用于制备该化合物的中间体化合物，包含该化合物的药物组合物和组合物，以及用于制造药物组合物的该化合物的用途。一般式(I)的2-甲基取代喹唑啉化合物有效且选择性地抑制Ras-Sos相互作用，而不显著靶向EGFR受体。因此，它们对于治疗或预防疾病特别是高增殖性疾病，如癌症作为单一药剂或与其他活性成分组合使用是有用的。
• Amine-tethered phenylboronic acid-enabling ring-opening strategy for carbon chain elongation from double aldol cyclic hemiacetals
  作者：Yamato Kanzaki、Yuki Hirao、Harunobu Mitsunuma、Motomu Kanai

  DOI：10.1039/c9ob01263j

  日期：——

  The addition of carbon nucleophiles to cyclic hemiacetal forms of double aldols is a promising approach toward the synthesis of structurally attractive 1,3-polyol derivatives. Cyclic hemiacetals are generally unreactive to carbon nucleophiles under neutral conditions, however, because the electrophilic aldehyde function is masked. Here we developed an amine-tethered phenylboronic acid 7g, which transforms

  在环状半缩醛形式的双羟醛中加成亲核碳原子是合成结构上有吸引力的1,3-多元醇衍生物的一种有前途的方法。环状半缩醛在中性条件下通常对碳亲核试剂不具有反应性，因为亲电子醛功能被掩盖了。在这里，我们开发了一种胺系苯苯基硼酸7g，可将双羟醛环状半缩醛转化为开环线性醛。与先前开发的铜催化的不对称双羟醛双反应（L.Lin，K.Yamamoto，H.Mitsunuma，Y.Kanzaki，S.Matsunaga和M.Kanai，J.Am.Chem.Soc。，2015,137 ，15418），该方法产生了含有1,3-二-或三-醇部分的合成上有用的手性结构单元。
• [EN] COLLAGEN 1 TRANSLATION INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE TRADUCTION DU COLLAGÈNE 1 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ANIMA BIOTECH INC

  公开号：WO2021252555A1

  公开（公告）日：2021-12-16

  The present invention relates to novel Collagen 1 translation inhibitors, composition and methods of preparation thereof, and uses thereof for treating Fibrosis including lung, liver, kidney, cardiac and dermal fibrosis, IPF, wound healing, scarring and Gingival fibromatosis, Systemic Sclerosis, and alcoholic and non-alcoholic steatohepatitis (NASH).

  本发明涉及新型胶原蛋白1翻译抑制剂，其组成物及其制备方法，以及用于治疗包括肺部、肝脏、肾脏、心脏和皮肤纤维化、IPF、伤口愈合、瘢痕和牙龈纤维瘤病、全身性硬皮病，以及酒精性和非酒精性脂肪肝（NASH）的用途。
• Superelectrophilic Intermediates in Nitrogen-Directed Aromatic Borylation
  作者：Timothy S. De Vries、Aleksandrs Prokofjevs、Jeremy N. Harvey、Edwin Vedejs

  DOI：10.1021/ja905369n

  日期：2009.10.21

  generation from hydrogen-bridged boron cations are described. The observable H-bridged cations are generated by hydride abstraction from N,N-dimethylamine boranes Ar(CH(2))(n)NMe(2)BH(3) using Ph(3)C(+) (C(6)F(5))(4)B(-) (TrTPFPB) as the hydride acceptor. In the presence of excess TrTPFPB, the hydrogen-bridged cations undergo internal borylation to afford cyclic amine borane derivatives with n = 1-3. The

  描述了在从氢桥连的硼阳离子生成硼离子的条件下硼化的第一个例子。可观察到的 H 桥接阳离子是通过从 N,N-二甲胺硼烷 Ar(CH(2))(n)NMe(2)BH(3) 使用 Ph(3)C(+) (C(6) F(5))(4)B(-) (TrTPFPB) 作为氢化物受体。在过量的 TrTPFPB 存在下，氢桥联阳离子进行内部硼酸化，得到 n = 1-3 的环胺硼烷衍生物。在Ar = C(6)H(5)和n = 1的情况下，根据还原猝灭实验和(11)B和(1)H NMR光谱，产物形成为相应的环状硼离子。相同的环状硼阳离子也通过脱甲硅烷基化从具有 Ar = oC(6)H(4)SiMe(3) 的底物形成，但 Ar = oC(6)H(4)CMe(3) 的类似系统提供了一种独特的环化产物，保留了叔丁基取代基。邻位氘代底物进行环化，其产物决定同位素效应为 k(H)/k(D) 2.8。已使用 B3LYP/6-31G*
• PARASITICIDAL COMPOSITIONS COMPRISING INDOLE DERIVATIVES, METHODS AND USES THEREOF
  申请人：MERIAL, INC.

  公开号：US20150366198A1

  公开（公告）日：2015-12-24

  The invention relates to oral, topical or injectable compositions for combating liver fluke parasites in mammals, comprising at least one indole derivative active agent. The invention also provides for an improved method for eradicating and controlling liver fluke parasite infections and infestations in a mammal comprising administering the compositions of the invention to the mammal in need thereof.

  该发明涉及用于对抗哺乳动物体内肝吸虫寄生虫的口服、局部或注射组合物，包括至少一种吲哚衍生物活性剂。该发明还提供了一种改进的方法，用于根除和控制哺乳动物体内肝吸虫寄生虫感染和寄生，包括向需要的哺乳动物体内给予本发明的组合物。