4-(氨基甲基)苯乙酸盐酸盐 | 42383-05-1

• 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: 4-(氨基甲基)苯乙酸盐酸盐
• 英文名称: 4-(aminomethyl)phenylacetic acid hydrochloride
• 英文别名: 2-(4-(aminomethyl)phenyl)acetic acid hydrochloride；(4-Aminomethyl-phenyl)-essigsaeure; Hydrochlorid；2-[4-(aminomethyl)phenyl]acetic acid;hydrochloride
• CAS: 42383-05-1
• 化学式: C₉H₁₁NO₂*ClH
• 分子量: 201.653
• InChiKey: PJDXJVFXKIXEGW-UHFFFAOYSA-N

物化性质

• 熔点：
  232-234℃ (DEC.)

计算性质

• 辛醇/水分配系数(LogP)：
  1.19
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  63.3
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2922499990
• 危险标志：
  GHS07
• 危险性描述：
  H319
• 危险性防范说明：
  P305 + P351 + P338
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Aminomethylphenylacetic acid, HCl
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4-Aminomethylphenylacetic acid, HCl
CAS number: 42383-05-1

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H12ClNO2
Molecular weight: 201.65

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-(氨基甲基)苯乙酸盐酸盐 在 碳酸氢钠 、 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 1,4-二氧六环 、 水 、 乙酸乙酯 、 乙腈 为溶剂， 反应 31.25h， 生成 (S)-2-tert-Butoxycarbonylamino-3-(2-{4-[(9H-fluoren-9-ylmethoxycarbonylamino)-methyl]-phenyl}-acetylamino)-propionic acid
  参考文献：
  名称：

  具有半刚性i和i + 7侧链桥的肽的合成和研究，这些肽专为α-螺旋稳定化而设计。

  摘要：

  对肽α-螺旋构象的构象限制的搜索表明，苯环的对位取代的氨基酸衍生物可能适用于连接成对的侧链对，所述成对的侧链被螺旋的两个匝隔开。已使用14个残基的合成两亲性α-螺旋肽模型系统来研究一系列四个具有结构异构结构的此类桥的螺旋稳定作用。这些桥用于连接模型肽的3和10位。通过标准固相方法，包括在固相支持物上的环化，以高收率合成了这些肽。然后通过圆二色性（CD）光谱极化法研究它们的溶液构象和熔融行为，以及在反相HPLC柱上的洗脱行为。在水溶液和50％（v / v）的三氟乙醇中，最有效的螺旋稳定桥由通过酰胺键连接至（S）侧链官能团的4-（氨基甲基）苯基乙酸残基（AMPA）组成模型肽第3位的-2,3-二氨基丙酸残基（Dap）和第10位的天冬氨酸残基。该Dap3（AMPA），Asp10桥与两个Lys（i），Asp（i + 4）内酰胺桥在相同模型肽序列中掺入连接残基3和7、10和14。这表明其价值约为1 kcal

  DOI：

  10.1016/s0968-0896(98)00232-6
• 作为产物：
  描述：

  4-氨甲基苯甲酸 在 盐酸 、 四氯化碳 、 lithium aluminium tetrahydride 、 三苯基膦 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 43.0h， 生成 4-(氨基甲基)苯乙酸盐酸盐
  参考文献：
  名称：

  具有半刚性i和i + 7侧链桥的肽的合成和研究，这些肽专为α-螺旋稳定化而设计。

  摘要：

  对肽α-螺旋构象的构象限制的搜索表明，苯环的对位取代的氨基酸衍生物可能适用于连接成对的侧链对，所述成对的侧链被螺旋的两个匝隔开。已使用14个残基的合成两亲性α-螺旋肽模型系统来研究一系列四个具有结构异构结构的此类桥的螺旋稳定作用。这些桥用于连接模型肽的3和10位。通过标准固相方法，包括在固相支持物上的环化，以高收率合成了这些肽。然后通过圆二色性（CD）光谱极化法研究它们的溶液构象和熔融行为，以及在反相HPLC柱上的洗脱行为。在水溶液和50％（v / v）的三氟乙醇中，最有效的螺旋稳定桥由通过酰胺键连接至（S）侧链官能团的4-（氨基甲基）苯基乙酸残基（AMPA）组成模型肽第3位的-2,3-二氨基丙酸残基（Dap）和第10位的天冬氨酸残基。该Dap3（AMPA），Asp10桥与两个Lys（i），Asp（i + 4）内酰胺桥在相同模型肽序列中掺入连接残基3和7、10和14。这表明其价值约为1 kcal

  DOI：

  10.1016/s0968-0896(98)00232-6

文献信息

• [EN] INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE<br/>[FR] INHIBITEURS D'INDOLEAMINE 2,3-DIOXYGÉNASE ET LEURS MÉTHODES D'UTILISATION
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017192811A1

  公开（公告）日：2017-11-09

  There are disclosed compounds that modulate or inhibit the enzymatic activity of indoleamine 2,3-dioxygenase (IDO), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders, such as cancer, viral infections and/or inflammatory disorders utilizing the compounds of the invention.

  所披露的化合物能够调节或抑制吲哚胺2,3-双加氧酶（IDO）的酶活性，包含所述化合物的药物组合物以及利用本发明的化合物治疗增殖性疾病的方法，如癌症、病毒感染和/或炎症性疾病。
• Hypoglycaemically and hypolipidaemically active derivatives of
  申请人：Boehringer-Mannheim GmbH

  公开号：US04207341A1

  公开（公告）日：1980-06-10

  Phenylacetic acid derivatives of the formula ##STR1## wherein A is an aryl radical optionally substituted by halogen, trifluoromethyl, alkyl, alkoxy, alkenyloxy, alkoxyalkoxy, alkyl-substituted amino or aryloxy, or a heterocyclic ring system optionally substituted by halogen, alkyl or alkoxy, Y is a valency bond or an optionally branched alkylene radical containing up to 3 carbon atoms, and R.sub.1 and R.sub.2 each independently is hydrogen or a lower alkyl radical, or a physiologically compatible salt or ester thereof, exhibit marked hypoglycaemic and hypolipidaemic activity.

  Phenylacetic acid derivatives of the formula ##STR1## wherein A is an aryl radical optionally substituted by halogen, trifluoromethyl, alkyl, alkoxy, alkenyloxy, alkoxyalkoxy, alkyl-substituted amino or aryloxy, or a heterocyclic ring system optionally substituted by halogen, alkyl or alkoxy, Y is a valency bond or an optionally branched alkylene radical containing up to 3 carbon atoms, and R.sub.1 and R.sub.2 each independently is hydrogen or a lower alkyl radical, or a physiologically compatible salt or ester thereof, exhibit marked hypoglycaemic and hypolipidaemic activity.
• 7-Acyl-3-(sulfonic acid and sulfamoyl substituted tetrazolyl thiomethyl)
  申请人：SmithKline Corporation

  公开号：US04159373A1

  公开（公告）日：1979-06-26

  The compounds of this invention are cephalosporins having a 3- or 4-aminomethylphenylacetamido substituent at the 7-position and a sulfonic acid substituted tetrazolyl thiomethyl group at the 3-position of the cephem nucleus. The compounds have antibacterial activity.

  本发明的化合物是头孢菌素，其在7位具有3-或4-氨甲基苯乙酰氨基取代基，在头孢菌素核上的3位置具有磺酸取代四唑硫甲基基团。这些化合物具有抗菌活性。
• COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF
  申请人：Hanada Keisuke

  公开号：US20090325992A1

  公开（公告）日：2009-12-31

  A compound represented by general formula (I): a salt thereof, a solvate thereof, or a prodrug thereof wherein all symbols are as defined in the specification has an antagonistic activity against CXCR4 and is therefore useful as a preventive and/or therapeutic agent for CXCR4-mediated diseases, for example, inflammatory and immune diseases (for example, rheumatoid arthritis, arthritis, retinopathy, macular degeneration, pulmonary fibrosis, transplanted organ rejection, etc.), allergic diseases, infections (for example, human immunodeficiency virus infection, acquired immunodeficiency syndrome, etc.), psychoneurotic diseases, cerebral diseases, cardiovascular disease, metabolic diseases, cancerous diseases (for example, cancer, cancer metastasis, etc.), a preventive and/or therapeutic agent for cancerous diseases or infections, or an agent for regeneration therapy.

  化合物的一般式（I）所代表的化合物，其盐、溶剂化物或前药，其中所有符号均如规范中定义的那样，具有对CXCR4的拮抗活性，因此可用作预防和/或治疗CXCR4介导的疾病的药物，例如炎症和免疫性疾病（例如类风湿性关节炎、关节炎、视网膜病变、黄斑变性、肺纤维化、移植器官排斥等）、过敏性疾病、感染（例如人类免疫缺陷病毒感染、获得性免疫缺陷综合症等）、精神神经疾病、脑部疾病、心血管疾病、代谢性疾病、癌症（例如癌症、癌症转移等）的预防和/或治疗药物，或作为再生疗法的药物。
• 6-Arylalkylamino-2,3,4,5-Tetrahydro-1H-Benzo[D]Azepines as 5-Ht2c Receptor Agonists
  申请人：Briner Karin

  公开号：US20080269196A1

  公开（公告）日：2008-10-30

  The present invention provides 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines of Formula (I) as selective 5-HT2c receptor agonists for the treatment of 5-HT2c associated disorders including obesity, obsessive/compulsive disorder, depression, and anxiety, where, R6 is —NR10R11, where R10 is substituted phenylalkyl or substituted pyridylalkyl and other substituents are as defined in the specification.

  本发明提供了式（I）的6-取代的2,3,4,5-四氢-1H-苯并[d]氮杂环化合物，作为选择性5-HT2c受体激动剂，用于治疗与5-HT2c相关的疾病，包括肥胖、强迫症/强迫性障碍、抑郁症和焦虑症，其中，R6为—NR10R11，其中R10为取代的苯基烷基或取代的吡啶基烷基，其他取代基如说明书所定义。