2,4-二甲氧基苄胺盐酸盐 | 20781-21-9

• 物质功能分类: 有机原料 - 氨基化合物 - 无环单胺、多胺及其衍生物和盐
• 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: 2,4-二甲氧基苄胺盐酸盐
• 中文别名: 2,4-二甲氧基苄胺盐酸；2,4-二甲氧基苄氧胺盐酸盐
• 英文名称: 2,4-dimethoxybenzylamine hydrochloride
• 英文别名: (2,4-di-methoxyphenyl)methanamine hydrochloride；(2,4-dimethoxyphenyl)methanamine;hydron;chloride
• CAS: 20781-21-9
• 化学式: C₉H₁₃NO₂*ClH
• mdl: MFCD00012854
• 分子量: 203.669
• InChiKey: KJOWSAVFSCSBMZ-UHFFFAOYSA-N

物化性质

• 熔点：
  188-190 °C(lit.)
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与强氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  0.78
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  44.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• WGK Germany：
  3
• 海关编码：
  2922299090
• 危险性防范说明：
  P233,P260,P261,P264,P270,P271,P280,P301+P312,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P322,P330,P332+P313,P337+P313,P340,P362,P363,P403,P403+P233,P405,P501
• 危险性描述：
  H302,H312,H315,H319,H332,H335
• 储存条件：
  -20℃

SDS

Name:	2 4-Dimethoxybenzylamine Hydrochloride 97% Material Safety Data Sheet
Synonym:	None
CAS:	20781-21-9

Section 1 - Chemical Product MSDS Name:2 4-Dimethoxybenzylamine Hydrochloride 97% Material Safety Data Sheet
Synonym:None

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
20781-21-9	2,4-Dimethoxybenzylamine Hydrochloride	97	244-036-7

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

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

---

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 immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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:

---

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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 20781-21-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystalline powder
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 183.00 - 185.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H13NO2.HCl
Molecular Weight: 203.67

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 20781-21-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4-Dimethoxybenzylamine Hydrochloride - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

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.

---

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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 20781-21-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20781-21-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20781-21-9 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,4-二甲氧基苄胺盐酸盐 在 盐酸 、 4-二甲氨基吡啶 、 sodium hydroxide 、 sodium tetrahydroborate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 、 N,N'-二环己基碳二亚胺 、 sodium iodide 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 31.25h， 生成 <3S-<3α(S*),4β>>-1-(2,4-dimethoxybenzyl)-3-(1-t-butyldimethylsilyloxyethyl)-4-iodomethyl-2-azetidinone
  参考文献：
  名称：

  左旋苏氨酸的手性噻吩霉素手性立体合成

  摘要：

  3个步骤将L-苏氨酸立体定向转化为通用的β-内酰胺（5a）。将该β-内酰胺进一步转化为合成噻菌霉素及其生物活性类似物的关键中间体（25）。此外，化合物5a变为碘化物（18和23），氰化物（19和24），氯甲基酮（26）和醛（30和31），它们似乎具有潜在的潜力，可以作为碳青霉烯类化合物的合成前体。

  DOI：

  10.1016/s0040-4020(01)91132-9
• 作为产物：
  描述：

  2,4-二甲氧基苯甲腈 在 potassium tert-butylate 、 2C₁₆H₁₈MnN₂O₄⁽¹⁺⁾*C₃₂H₃₂Mn₂N₄O₆⁽²⁺⁾*4CF₃O₃S^(1-)*2H₂O 、 sodium hydroxide 、 盐酸 作用下， 以 四氢呋喃 、 甲醇 、 乙酸乙酯 为溶剂， 以68 %的产率得到2,4-二甲氧基苄胺盐酸盐
  参考文献：
  名称：

  具有结构特征的锰 (III)-salen 络合物的催化命运，使用氢硅烷将伯酰胺有效转化为胺或腈

  摘要：

  通过使用简单的定义明确的 O、N、N、O 供体基于沙仑的地球丰富的锰 ( III) 复合物在温和条件下。通过添加封端剂仲酰胺稍微改变反应条件，伯酰胺向胺的转化在中间腈态停止（9 个例子）。同样的催化剂也有能力使用廉价的硅烷如聚甲基氢硅氧烷 (PMHS) 将腈还原为胺（15 个例子）。还进行了机理研究和 DFT 计算，以了解反应机理和化学选择性。在这种催化转化中，锰催化剂激活伯酰胺，整个还原过程通过伯酰胺脱水为相应的腈，然后还原为相应的伯胺。

  DOI：

  10.1039/d3nj01183f
• 作为试剂：
  描述：

  2,4-二甲氧基苄胺盐酸盐 、 在 2,4-二甲氧基苄胺盐酸盐 作用下， 生成 tert-butyl (4S)-4-[[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
  参考文献：
  名称：

  Tetrahedron. 1996, 52, 8451-8470

  摘要：

  DOI：

文献信息

• Studies into the synthesis of derivatives of 4-amino-2,3-dihydroisothiazole 1,1-dioxides and 4-amino-1,2-oxathiole 2,2-dioxides: The search for linked π-system containing analogues as potential inhibitors of HIV-1 reverse transcriptase
  作者：Simon T. Ingate、JoséL. Marco、Myriam Witvrouw、Cristophe Pannecouque、Erik De Clercq

  DOI：10.1016/s0040-4020(97)10244-7

  日期：1997.12

  The synthesis, and anti HIV-1 activity, of new derivatives of 4-amino-1,2-oxathiole 2,2-dioxide (3, 5, 6 and 9) and 4-amino-2,3-dihydroisothiazole 1,1-dioxide (14), a new heterocyclic ring system, is described.

  合成，和抗HIV-1活性，新衍生物的4-氨基-1,2- oxathiole 2,2-二氧化物（3，5，6和9）和4-氨基-2,3-二dihydroisothiazole 1,1描述了新的杂环系统-二氧化物（14）。
• Aurora Kinase Modulators and Method of Use
  申请人：Amgen Inc.

  公开号：US20140336182A1

  公开（公告）日：2014-11-13

  The present invention relates to chemical compounds having a general formula I wherein A 1-8 , D′, L 1 , L 2 , R 1 , R 6-8 and n are defined herein, and synthetic intermediates, which are capable of modulating various protein kinase receptor enzymes and, thereby, influencing various disease states and conditions related to the activities of such kinases. For example, the compounds are capable of modulating Aurora kinase thereby influencing the process of cell cycle and cell proliferation to treat cancer and cancer-related diseases. The invention also includes pharmaceutical compositions, including the compounds, and methods of treating disease states related to the activity of Aurora kinase.

  本发明涉及具有一般式I的化合物，其中A1-8、D'、L1、L2、R1、R6-8和n在此处定义，并且具有调节各种蛋白激酶受体酶并因此影响与这些激酶活动相关的各种疾病状态和病况的能力的合成中间体。例如，这些化合物能够调节枢纽激酶，从而影响细胞周期和细胞增殖过程，以治疗癌症和与癌症相关的疾病。该发明还包括包括这些化合物的药物组合物，以及治疗与枢纽激酶活性相关的疾病状态的方法。
• Comestible compositions comprising high potency savory flavorants, and processes for producing them
  申请人：Senomyx, Inc.

  公开号：US08148536B2

  公开（公告）日：2012-04-03

  The present invention relates to the use of certain high potency savory (“umami”) taste modifiers, as savory flavoring agents and/or enhancers of monosodium glutamate, for the preparation of foods, beverages, and other comestible compositions, and to processes for preparing food flavorant compositions for use in the preparation of comestible food and drink.

  本发明涉及使用某些高效的鲜味（"鲜味"）味道调节剂，作为鲜味调味剂和/或谷氨酸钠的增强剂，用于制备食品、饮料和其他可食用组合物，并涉及用于制备用于制备可食用食品和饮料的食品香精组合物的过程。
• [EN] ARALKYL AMINES AS CANNABINOID RECEPTOR MODULATORS<br/>[FR] ARALKYLAMINES UTILISEES EN TANT QUE MODULATEURS DES RECEPTEURS CANNABINOIDES
  申请人：MERCK & CO INC

  公开号：WO2005044785A1

  公开（公告）日：2005-05-19

  Novel compounds of the structural formula (I) are antagonists and/or inverse agonists of the Cannabinoid-1 (CB1) receptor and are useful in the treatment, prevention and suppression of diseases mediated by the CB1 receptor. The compounds of the present invention are useful as centrally acting drugs in the treatment of psychosis, memory deficits, cognitive disorders, migraine, neuropathy, neuro-inflammatory disorders including multiple sclerosis and Guillain-Barre syndrome and the inflammatory sequelae of viral encephalitis, cerebral vascular accidents, and head trauma, anxiety disorders, stress, epilepsy, Parkinson’s disease, movement disorders, and schizophrenia. The compounds are also useful for the treatment of substance abuse disorders, including alcohol and nicotine addiction, the treatment of obesity or eating disorders, as well as the treatment of asthma, constipation, chronic intestinal pseudo-obstruction, and cirrhosis of the liver.

  具有结构公式(I)的新化合物是大麻素-1 (CB1)受体的拮抗剂和/或反向激动剂，在治疗、预防和抑制由CB1受体介导的疾病方面是有用的。本发明的化合物作为中枢作用药物，在治疗精神疾病、记忆缺陷、认知障碍、偏头痛、神经病、神经炎症性疾病（包括多发性硬化和吉兰-巴雷综合征）以及病毒性脑炎、脑血管意外和头部外伤的炎症后遗症、焦虑症、压力、癫痫、帕金森病、运动障碍和精神分裂症方面是有用的。这些化合物还用于治疗物质滥用障碍，包括酒精和尼古丁成瘾，治疗肥胖或饮食障碍，以及治疗哮喘、便秘、慢性假性肠梗阻和肝硬化。
• [EN] AZETIDINE DERIVATIVES USEFUL FOR THE TREATMENT OF METABOLIC AND INFLAMMATORY DISEASES<br/>[FR] DÉRIVÉS D'AZÉTIDINE UTILES POUR LE TRAITEMENT DE MALADIES MÉTABOLIQUES ET INFLAMMATOIRES
  申请人：GALAPAGOS NV

  公开号：WO2012098033A1

  公开（公告）日：2012-07-26

  Compounds are disclosed that have a formula represented by the following: These compounds may be prepared as a pharmaceutical composition, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example inflammatory conditions, infectious diseases, autoimmune diseases, diseases involving impairment of immune cell functions, cardiometabolic diseases, and/or proliferative diseases.

  披露了具有以下表示的公式的化合物：这些化合物可以制备为药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，例如炎症性疾病、传染病、自身免疫疾病、涉及免疫细胞功能受损的疾病、心脏代谢疾病和/或增殖性疾病，举例不限。

表征谱图