3-氨基苯基N,N-二甲基氨基甲酸 | 19962-04-0

• 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-氨基苯基N,N-二甲基氨基甲酸
• 中文别名: 3-氨基苯基N,N-氨基甲酸二甲酯
• 英文名称: 3-aminophenyl N,N-dimethylcarbamate
• 英文别名: 3-aminophenyl dimethylcarbamate；(3-aminophenyl) N,N-dimethylcarbamate
• CAS: 19962-04-0
• 化学式: C₉H₁₂N₂O₂
• mdl: MFCD00052699
• 分子量: 180.206
• InChiKey: LKEQZFMJKLCAEA-UHFFFAOYSA-N

物化性质

• 熔点：
  85-88 °C
• 沸点：
  198-202 °C(Press: 9 Torr)
• 密度：
  1.176±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  55.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Name:	3-Aminophenyl N N-dimethylcarbamate 97% Material Safety Data Sheet
Synonym:
CAS:	19962-04-0

Section 1 - Chemical Product MSDS Name:3-Aminophenyl N N-dimethylcarbamate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
19962-04-0	3-Aminophenyl N,N-dimethylcarbamate	97%	unlisted

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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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# 19962-04-0: 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: 85 - 90 deg C
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: C9H12N2O2
Molecular Weight: 180.21

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 19962-04-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Aminophenyl N,N-dimethylcarbamate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 19962-04-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 19962-04-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 19962-04-0 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：

  3-氨基苯基N,N-二甲基氨基甲酸 在 lithium diisopropyl amide 、 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 2.5h， 以70%的产率得到4-Amino-2-hydroxy-N,N-dimethylbenzamide
  参考文献：
  名称：

  An Efficient Method for the Protection of Aromatic Amines with Benzostabase and Its Utility in Anionic Aromatic Transformations

  摘要：

  Herein we describe an efficient and generally applicable method of protecting a diverse series of aromatic amines with the benzostabase' group. We also demonstrate its efficient use in aromatic anionic chemistry including its utility in the anionic ortho Snieckus-Fries rearrangement.

  DOI：

  10.1055/s-0033-1339794
• 作为产物：
  描述：

  (3-硝基苯基)N,N-二甲基氨基甲酸酯 在 铁粉 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以1.5 g的产率得到3-氨基苯基N,N-二甲基氨基甲酸
  参考文献：
  名称：

  An Efficient Method for the Protection of Aromatic Amines with Benzostabase and Its Utility in Anionic Aromatic Transformations

  摘要：

  Herein we describe an efficient and generally applicable method of protecting a diverse series of aromatic amines with the benzostabase' group. We also demonstrate its efficient use in aromatic anionic chemistry including its utility in the anionic ortho Snieckus-Fries rearrangement.

  DOI：

  10.1055/s-0033-1339794
• 作为试剂：
  描述：

  、 3-氨基苯基N,N-二甲基氨基甲酸 在 3-氨基苯基N,N-二甲基氨基甲酸 作用下， 生成 tert-butyl 4-[(benzyloxycarbonylamino)methyl]-4-[3-(N,N-dimethylcarbamoyloxy)phenylcarbamoyl]piperidine-1-carboxylate
  参考文献：
  名称：

  ACS Med. Chem. Lett. 2015, 6, 84-88

  摘要：

  DOI：

文献信息

• LIMK2 INHIBITORS, COMPOSITIONS COMPRISING THEM, AND METHODS OF THEIR USE
  申请人：Burgoon Hugh Alfred

  公开号：US20090264450A1

  公开（公告）日：2009-10-22

  Inhibitors of LIM kinase 2 are disclosed, along with pharmaceutical compositions comprising them and methods of their use. Particular compounds are of the formula:

  LIM激酶2的抑制剂已被披露，以及包含它们的药物组合物和它们的使用方法。特定化合物的化学式如下：
• [EN] LIM KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA LIM KINASE
  申请人：AMAKEM NV

  公开号：WO2015150337A1

  公开（公告）日：2015-10-08

  The present invention relates to new kinase inhibitors, more specifically LIM Kinase inhibitors, compositions, in particular pharmaceuticals, comprising such inhibitors, and to uses of such inhibitors in the treatment and Prophylaxis of disease. In particular, the present invention relates to new LIMK inhibitors, compositions, in particular pharmaceuticals, comprising such inhibitors, and to uses of such inhibitors in the treatment and Prophylaxis of disease. In addition, the invention relates to methods of treatment and use of said Compounds in the manufacture of a medicament for the application to a number of therapeutic indications including Ophthalmic and intestinal diseases.

  本发明涉及新的激酶抑制剂，更具体地是LIM激酶抑制剂，包括这种抑制剂的组合物，特别是制药品，以及这种抑制剂在治疗和预防疾病中的用途。具体来说，本发明涉及新的LIMK抑制剂，包括这种抑制剂的组合物，特别是制药品，以及这种抑制剂在治疗和预防疾病中的用途。此外，本发明涉及治疗方法和使用所述化合物制造药物的用途，适用于多种治疗适应症，包括眼科和肠道疾病。
• KINASE INHIBITORS, COMPOSITIONS COMPRISING THEM, AND METHODS OF THEIR USE
  申请人：Harrison Bryce Alden

  公开号：US20090042893A1

  公开（公告）日：2009-02-12

  Inhibitors of LIM kinase 2 are disclosed, along with pharmaceutical compositions comprising them and methods of their use.

  抑制LIM激酶2的抑制剂已被披露，以及包含它们的药物组合物和使用方法。
• [EN] HIGHLY CHEMOSELECTIVE REACTIONS IN PRESENCE OF AROMATIC AMINO GROUPS<br/>[FR] RÉACTIONS HAUTEMENT CHIMIOSÉLECTIVES EN PRÉSENCE DE GROUPES AROMATIQUES AMINÉS
  申请人：NEON LABORATORIES LTD

  公开号：WO2017175238A1

  公开（公告）日：2017-10-12

  : The invention discloses a novel process for highly chemoselective reactions of substituted anilines without any detectable reaction at aromatic amino group. The invention also relates to a novel process for preparation of neostigmine methylsulphate via chemoselective reaction of 3-amionphenol and aryl dimethylcarbamates.

  该发明揭示了一种新颖的高化学选择性反应过程，可对取代苯胺进行反应，而不在芳香胺基团上发生可检测的反应。该发明还涉及一种新颖的制备新斯的明甲硫酸盐的过程，通过对3-氨基苯酚和芳基二甲基氨基甲酸酯进行化学选择性反应。
• Design, synthesis and biological characterization of selective LIMK inhibitors
  作者：Sandro Boland、Arnaud Bourin、Jo Alen、Jacques Geraets、Pieter Schroeders、Karolien Castermans、Nele Kindt、Nicki Boumans、Laura Panitti、Jessica Vanormelingen、Silke Fransen、Sarah Van de Velde、Olivier Defert

  DOI：10.1016/j.bmcl.2015.07.009

  日期：2015.9

  Inhibitors of LIM kinases are considered of interest for several indications, including elevated intraocular pressure (IOP), cancer, or infection by HIV-1. LX-7101 (Lexicon Pharmaceuticals) was advanced to Phase-I clinical trials as an IOP-lowering agent for treatment of glaucoma. We here discuss the design, synthesis and evaluation of LIMK inhibitors based on a pyrrolopyrimidine scaffold, which represent

  LIM激酶抑制剂被认为具有多种适应症，包括眼内压升高（IOP），癌症或HIV-1感染。LX-7101（Lexicon Pharmaceuticals）作为降低青光眼的IOP降低剂，已进入I期临床试验。我们在这里讨论基于吡咯并嘧啶支架的LIMK抑制剂的设计，合成和评估，所述支架代表LX-7101的紧密类似物。对结构-活性关系的探索表明，许多这样的化合物，包括LX-7101，均能有效抑制LIMK1和LIMK2，以及ROCK2和PKA。尝试围绕LX-7101的各种结构元件进行分子变异。取代吡咯并嘧啶支架的6位导致鉴定出相对于ROCK，PKA和Akt显示出良好选择性的LX-7101类似物。