3-(氨甲基)苯甲酸 | 2393-20-6

• 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: 3-(氨甲基)苯甲酸
• 中文别名: 3-氨基甲基苯甲酸；氨甲基苯甲酸；3-氨基甲基苯甲酸盐酸盐；3-(氨基甲基)苯甲酸
• 英文名称: 3-aminomethylbenzoic acid
• 英文别名: 3-(Azaniumylmethyl)benzoate
• CAS: 2393-20-6
• 化学式: C₈H₉NO₂
• mdl: MFCD03410969
• 分子量: 151.165
• InChiKey: GSWYUZQBLVUEPH-UHFFFAOYSA-N

物化性质

• 熔点：
  246-248 °C
• 沸点：
  332.9±25.0 °C(Predicted)
• 密度：
  1.239±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  3

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Aminomethylbenzoic acid
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: 3-Aminomethylbenzoic acid
CAS number: 2393-20-6

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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: C8H9NO2
Molecular weight: 151.2

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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.

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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：

  3-(氨甲基)苯甲酸 在 palladium on activated charcoal 三氟甲磺酸 、 氢气 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 苯甲醚 、 N,N'-羰基二咪唑 、 三氟乙酸 作用下， 以 二乙胺 、 乙腈 为溶剂， 反应 0.33h， 生成 (5R,11R,14R)-11-{3-[(二氨基亚甲基)氨基]丙基}-14-乙基-12-甲基-4,7,10,13,16-五氧代-3,6,9,12,15-戊氮杂双环[15.3.1]二十一-1(21),17,19-三烯-5-羧酸甲烷磺酸酯(1:1)
  参考文献：
  名称：

  Facile detosylation of cyclic peptides. An effective synthesis of platelet glycoprotein IIb/IIIa inhibitors

  摘要：

  A general and effective synthesis of cyclic pentapeptides containing Arg-Gly-Asp sequence, which are potent antithrombotic agents, is reported.

  DOI：

  10.1016/s0040-4039(00)78178-0
• 作为产物：
  描述：

  间甲基苯腈 在 chromium(VI) oxide 、 ammonium hydroxide 、 钴 作用下， 生成 3-(氨甲基)苯甲酸
  参考文献：
  名称：

  Notes. Preparation of p- and m-Aminomethylcyclohexylcarboxylic Acid

  摘要：

  DOI：

  10.1021/jo01083a608

文献信息

• Discovery and preliminary structure–activity relationship of 1H-indazoles with promising indoleamine-2,3-dioxygenase 1 (IDO1) inhibition properties
  作者：Shan Qian、Tao He、Wei Wang、Yanying He、Man Zhang、Lingling Yang、Guobo Li、Zhouyu Wang

  DOI：10.1016/j.bmc.2016.10.003

  日期：2016.12

  necessary for IDO1 inhibition, and the substituent groups at the both 4-position and 6-position largely affect inhibitory activity. The docking model exhibited that the effective interactions of 1H-indazoles with ferrous ion of heme and key residues of hydrophobic Pocket A and B ensured the IDO1 inhibitory activities. The study suggested that the 1H-indazole was a novel interesting scaffold for IDO

  吲哚胺2,3-双加氧酶1（IDO1）介导的色氨酸降解的犬尿氨酸途径被确定为逃避潜在有效免疫应答的肿瘤细胞中重要的免疫效应子途径。IDO1是抗癌治疗的一个有吸引力的靶标，并且IDO1抑制剂的发现在学术研究实验室和制药组织中都在紧锣密鼓地进行中。我们的研究发现1H-吲唑是一种具有重要IDO1抑制活性的新型关键药效团。合成了一系列新的1H-吲唑衍生物并确定了酶抑制活性，化合物2g表现出最高的活性，IC50值为5.3μM。1H-吲唑衍生物作为新型IDO1抑制剂的结构活性关系（SARs）分析表明1H-吲唑支架对于IDO1抑制是必需的，并且4位和6位的取代基都对抑制活性有很大影响。 。对接模型显示1H-吲唑与血红素亚铁离子以及疏水性口袋A和B的关键残基的有效相互作用确保了IDO1抑制活性。研究表明1H-吲唑是抑制IDO进一步发展的一种新颖有趣的支架。对接模型显示1H-吲唑与血红素亚铁离子以及疏水性口袋
• THIAZOLYL-DIHYDRO-CHINAZOLINE
  申请人：Brandl Trixi

  公开号：US20070238746A1

  公开（公告）日：2007-10-11

  Disclosed are compounds of general formula (I), wherein the groups A, R 1 , R 2 , R a and R b have the meanings given in the claims and specification, the tautomers, racemates, enantiomers, diastereomers and the mixtures thereof, and optionally the pharmacologically acceptable acid addition salts, solvates and hydrates thereof, and processes for preparing these thiazolyl-dihydro-quinazolines and the use thereof as pharmaceutical compositions.

  揭示了一般式(I)的化合物， 其中，基团A，R1，R2，Ra和Rb具有权利要求和说明中给定的含义，其互变异构体，拉克酸盐，对映体，非对映体和它们的混合物，以及可选择的药理学上可接受的酸加盐，溶剂合物和水合物，以及制备这些噻唑基-二氢喹唑啉并将其用作药物组合物的方法。
• Preparation of a magnetic mesoporous Fe₃O₄–Pd@TiO₂ photocatalyst for the efficient selective reduction of aromatic cyanides
  作者：Ziming Zhao、Yu Long、Sha Luo、Wei Wu、Jiantai Ma

  DOI：10.1039/c8nj06508j

  日期：——

  catalytic reaction process in the liquid phase. The as-prepared photocatalyst was characterized by TEM, XRD, XPS, VSM, and N2 adsorption–desorption. Fe3O4–Pd@TiO2 exhibits high photocatalytic activity for the selective reduction of aromatic cyanides to aromatic primary amines in an acidic aqueous solution. Moreover, this magnetic photocatalyst could be easily recovered from the reaction mixture by an external

  本文中，通过简单且可再现的途径成功地制备了分级的磁性介孔微球体作为光催化剂。通常，将Pd纳米颗粒（NPS）均匀地分散在磁性Fe 3 O 4微球表面上，然后用多孔的锐钛矿型TiO 2壳包覆，形成Fe 3 O 4 -Pd @ TiO 2。核-壳结构可以有效地抑制高温煅烧过程中Pd NP的团聚以及液相催化反应过程中Pd的脱落。制备的光催化剂通过TEM，XRD，XPS，VSM和N 2吸附-解吸进行表征。铁3 O 4 -Pd @ TiO 2具有较高的光催化活性，可在酸性水溶液中将芳族氰化物选择性还原为芳族伯胺。此外，该磁性光催化剂可以容易地通过外部磁体从反应混合物中回收并重复使用五次而不会显着降低其活性。所提出的光催化剂的优异的光催化效率可以归因于其高的电荷分离效率和电荷转移速率，这是由肖特基结和大的界面面积引起的。结果表明，用介孔半导体壳覆盖活性贵金属位点的策略在基于金属-半导体的光催化反应中具有巨大的应用潜力。
• [EN] NOVEL CYCLOSPORIN DERIVATIVES AND USES THEREOF<br/>[FR] NOUVEAUX DÉRIVÉS DE CYCLOSPORINE ET LEURS UTILISATIONS
  申请人：S&T GLOBAL INC

  公开号：WO2017200984A1

  公开（公告）日：2017-11-23

  A compound of the Formula (I) is disclosed: (I) or pharmaceutically acceptable salt thereof, wherein the symbols are as defined in the specification. Also described are a pharmaceutical composition comprising the same and a method for treating or preventing viral infections, inflammation, dry eye, central nervous disorders, cardiovascular diseases, cancer, obesity, diabetes, muscular dystrophy, lung, and liver, and kindey diseases, and hair loss using the same.

  公开了化合物的公式（I）：（I）或其药学上可接受的盐，其中符号如规范中定义。还描述了包含相同化合物的药物组合物，以及使用该药物组合物治疗或预防病毒感染、炎症、干眼症、中枢神经障碍、心血管疾病、癌症、肥胖症、糖尿病、肌肉萎缩症、肺部和肝脏疾病、肾脏疾病和脱发的方法。
• Design, synthesis and biological evaluation of 4′-demethyl-4-deoxypodophyllotoxin derivatives as novel tubulin and histone deacetylase dual inhibitors
  作者：Xuan Zhang、Jie Zhang、Mingbo Su、Yubo Zhou、Yi Chen、Jia Li、Wei Lu

  DOI：10.1039/c4ra05508j

  日期：——

  In this study, we have designed and synthesized a class of 4′-demethyl-4-deoxypodophyllotoxin derivatives as tubulin–HDAC dual inhibitors.

  在这项研究中，我们设计并合成了一类4'-去甲基-4-去氧鬼臼毒素衍生物，作为微管-HDAC双抑制剂。