4-异丙基-3-甲基苯胺盐酸盐 | 4534-11-6

• 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-异丙基-3-甲基苯胺盐酸盐
• 中文别名: 4-异丙基-3-甲基苯胺.盐酸盐；3-甲基-4-异丙基苯胺盐酸
• 英文名称: 4-isopropyl-3-methylaniline hydrochloride
• 英文别名: 4-isopropyl-3-methylbenzenamine hydrochloride；3-methyl-4-isopropylaniline hydrochloride；(3-Methyl-4-propan-2-ylphenyl)azanium;chloride；(3-methyl-4-propan-2-ylphenyl)azanium;chloride
• CAS: 4534-11-6
• 化学式: C₁₀H₁₅N*ClH
• mdl: MFCD00156562
• 分子量: 185.697
• InChiKey: VPOAQDSAPBSOLW-UHFFFAOYSA-N

物化性质

• 熔点：
  223 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  26
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2921430090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319

SDS

Name:	4-Isopropyl-3-methylaniline hydrochloride Material Safety Data Sheet
Synonym:
CAS:	4534-11-6

Section 1 - Chemical Product MSDS Name:4-Isopropyl-3-methylaniline hydrochloride Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4534-11-6	4-Isopropyl-3-methylaniline hydrochlor		224-876-0

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:

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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# 4534-11-6: 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: grey
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: C10H16ClN
Molecular Weight: 186

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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:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4534-11-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Isopropyl-3-methylaniline hydrochloride - 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: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 4534-11-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4534-11-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4534-11-6 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

制备方法与用途

制备方法：常温，避光，通风干燥处，密封保存。

合成制备方法：常温，避光，通风干燥处，密封保存。

用途简介：暂无内容。

反应信息

• 作为反应物：
  描述：

  4-异丙基-3-甲基苯胺盐酸盐 在 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 0.08h， 以92%的产率得到4-Isopropyl-3-methylaniline
  参考文献：
  名称：

  钯（0）催化的对苯二酚-对映选择性CH芳基化的轴向手性二苯并ze庚酮

  摘要：

  通过引入靠近手性轴的空间体积，对映体-对映体选择性C-H官能化反应在很大程度上限于联芳基底物的动态动力学拆分。本文报道的是一种高度阻转对映体选择性钯（0）催化的方法，该方法在CH功能化过程中形成了手性轴，从而能够合成轴向手性二苯并ze庚酮。计算研究支持实验确定的消旋化障碍，同时也表明通过对映确定CMD产生构型稳定的八元palladacycles来进行CH功能化。

  DOI：

  10.1002/anie.201806527
• 作为产物：
  描述：

  2-(氯甲基)-1-(1-甲基乙基)-4-硝基苯 在 钯 氢气 作用下， 以 乙醇 为溶剂， 以12.9 g (93.5%)的产率得到4-异丙基-3-甲基苯胺盐酸盐
  参考文献：
  名称：

  2,6-Dinitroaniline herbicides

  摘要：

  这项发明是利用取代的2,6-二硝基苯胺化合物作为除草剂，并使用这些取代的2,6-二硝基苯胺化合物制备组合物。

  公开号：

  US04165231A1

文献信息

• Aryl aniline beta2 adrenergic receptor agonists
  申请人：——

  公开号：US20030229058A1

  公开（公告）日：2003-12-11

  The invention provides novel &bgr; 2 adrenergic receptor agonist compounds of formula (I): 1 wherein R 1 -R 13 and w have any of the values described in the specification. The invention also provides combinations of such compounds and other therapeutic agents, pharmaceutical compositions comprising such compounds and combinations, methods of using such compounds to treat diseases associated with &bgr; 2 adrenergic receptor activity, and processes and intermediates useful for preparing such compounds.

  这项发明提供了式（I）的新型β2肾上腺素受体激动剂化合物： 其中R1-R13和w具有规范中描述的任何值。该发明还提供了这些化合物与其他治疗剂的组合，包含这些化合物和组合物的药物组合物，使用这些化合物治疗与β2肾上腺素受体活性相关的疾病的方法，以及用于制备这些化合物的有用的过程和中间体。
• Arylpyridinone ITK inhibitors for treating inflammation and cancer
  申请人：Confluence Life Sciences, Inc.

  公开号：US09145393B2

  公开（公告）日：2015-09-29

  Disclosed herein are arylpyridinone compounds and compositions useful in the treatment of ITK mediated diseases, such as inflammation, having the structure of Formula (I): wherein Ar, R2, R4, R5, n and X are as defined in the detailed description. Methods of inhibition of ITK activity in a human or animal subject are also provided.

  本文披露了一种芳基吡啶酮化合物和组合物，可用于治疗ITK介导的疾病，如炎症，其化学结构如下式（I）所示：其中Ar，R2，R4，R5，n和X如详细描述中定义。还提供了在人类或动物受体中抑制ITK活性的方法。
• Synthesis, Identification, and Structure–Activity Relationship Analysis of GATA4 and NKX2-5 Protein–Protein Interaction Modulators
  作者：Mikael Jumppanen、Sini M. Kinnunen、Mika J. Välimäki、Virpi Talman、Samuli Auno、Tanja Bruun、Gustav Boije af Gennäs、Henri Xhaard、Ingo B. Aumüller、Heikki Ruskoaho、Jari Yli-Kauhaluoma

  DOI：10.1021/acs.jmedchem.9b01086

  日期：2019.9.12

  cytotoxicity. The structure-activity relationship (SAR) analysis revealed that the aromatic isoxazole substituent in the southern part regulates the inhibition of GATA4-NKX2-5 transcriptional synergy. Moreover, inhibition of GATA4 transcriptional activity correlated with the reduced cell viability. In summary, comprehensive SAR analysis accompanied by data analysis successfully identified potent and selective

  转录因子GATA4和NKX2-5直接相互作用并协同激活几种心脏基因和牵张诱导的心肌肥大。以前，我们将苯基异恶唑羧酰胺1确定为命中化合物，该化合物可抑制GATA4-NKX2-5转录协同作用。在此，通过合成和表征220个衍生物和与结构相关的化合物，探索了1分子结构周围的化学空间。除了协同转录激活，还评估了所选化合物对GATA4和NKX2-5转录活性的影响以及潜在的细胞毒性。结构-活性关系（SAR）分析表明，南部的芳族异恶唑取代基可调节对GATA4-NKX2-5转录协同的抑制作用。而且，对GATA4转录活性的抑制与细胞活力的降低有关。总之，综合的SAR分析和数据分析成功地确定了GATA4-NKX2-5转录协同作用的有效和选择性抑制剂，并揭示了对其重要的结构特征。
• ARYLPYRIDINONE ITK INHIBITORS FOR TREATING INFLAMMATION AND CANCER
  申请人：Confluence Life Sciences, Inc.

  公开号：US20150210671A1

  公开（公告）日：2015-07-30

  Disclosed herein are arylpyridinone compounds and compositions useful in the treatment of ITK mediated diseases, such as inflammation, having the structure of Formula (I): wherein Ar, R 2 , R 4 , R 5 , n and X are as defined in the detailed description. Methods of inhibition of ITK activity in a human or animal subject are also provided.

  本文披露了一种芳基吡啶酮化合物和组合物，用于治疗ITK介导的疾病，如炎症，其结构如下式（I）所示：其中Ar、R2、R4、R5、n和X的定义如详细描述中所述。还提供了在人类或动物主体中抑制ITK活性的方法。
• Amide compounds and pharmaceutical compositions for inhibiting protein kinases, and methods for their use
  申请人：——

  公开号：US20020103203A1

  公开（公告）日：2002-08-01

  Amide compounds that modulate and/or inhibit the activity of certain protein kinases are described. These compounds and pharmaceutical compositions containing them are capable of mediating tyrosine kinase signal transduction in order to modulate and/or inhibit unwanted cell proliferation. The invention is also directed to the therapeutic or prophylactic use of pharmaceutical compositions containing such compounds, and to methods of treating cancer as well as other disease states associated with unwanted angiogenesis and/or cellular proliferation, such as diabetic retinopathy, neovascular glaucoma, rheumatoid arthritis, and psoriasis, by administering effective amounts of such compounds.

  描述了调节和/或抑制特定蛋白激酶活性的酰胺化合物。这些化合物和含有它们的药物组合物能够介导酪氨酸激酶信号传导，以调节和/或抑制不需要的细胞增殖。该发明还涉及含有这些化合物的药物组合物的治疗或预防用途，以及通过给予这些化合物的有效量来治疗癌症以及与不需要的血管生成和/或细胞增殖相关的其他疾病状态，如糖尿病视网膜病变、新生血管性青光眼、类风湿性关节炎和牛皮癣的方法。