2-氨基-2-(4-溴苯基)乙酸 | 71079-03-3

• 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 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2-氨基-2-(4-溴苯基)乙酸
• 中文别名: 4-溴苯甘氨酸；4-溴-DL-苯甘氨酸；2-氨基-4'-溴苯乙酸
• 英文名称: 2-amino-2-(4-bromophenyl)acetic acid
• 英文别名: 2-(4-bromophenyl)glycine；2-azaniumyl-2-(4-bromophenyl)acetate
• CAS: 71079-03-3
• 化学式: C₈H₈BrNO₂
• mdl: MFCD00049327
• 分子量: 230.061
• InChiKey: APLQICUORRMFHY-UHFFFAOYSA-N

物化性质

• 熔点：
  273-274°
• 沸点：
  363.2±32.0 °C(Predicted)
• 密度：
  1.673±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2922499990
• 安全说明：
  S22-24/25

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Amino-2-(4-bromophenyl)acetic 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: 2-Amino-2-(4-bromophenyl)acetic acid
CAS number: 71079-03-3

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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: C8H8BrNO2
Molecular weight: 230.1

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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 bromide.

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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：

  2-氨基-2-(4-溴苯基)乙酸 在 吡啶 、 咪唑 、 锂硼氢 、 草酰氯 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 N-(2-((tert-butyldimethylsilyl)oxy)-1-(4-bromophenyl)ethyl)picolinamide
  参考文献：
  名称：

  炔烃对钴甘醇衍生物进行钴催化的定向CH官能化/环化反应。

  摘要：

  开发了一种新的钴催化苯并甘醇衍生物的C（sp2）-H官能化的方法，该化合物具有由吡啶甲酰胺辅助的末端和内部炔烃。该方法为合成1-羟甲基四氢异喹啉提供了有效且高度区域选择性的途径。该反应在Mn（III）助氧化剂和氧气作为末端氧化剂的存在下使用市售的Co（II）催化剂，并在完全保留原始立体化学的条件下进行。

  DOI：

  10.1021/acs.joc.0c00207
• 作为产物：
  描述：

  2-(4-溴苯基)-2-氧代乙酸 在 (S)-2-氯苯甘氨酸 作用下， 以 水 、 乙腈 为溶剂， 反应 36.0h， 以62%的产率得到2-氨基-2-(4-溴苯基)乙酸
  参考文献：
  名称：

  通过2-（2-氯苯基）甘氨酸的芳基乙醛酸的氨基转移来合成未保护的2-芳基甘氨酸。

  摘要：

  用2-苯基甘氨酸对α-酮酸进行氨基转移是直接合成未保护的α-氨基酸的有效方法。但是，通过氨基转移合成2-芳基甘氨酸是有问题的，因为相应的产物2-芳基甘氨酸使起始的芳基乙醛酸发生氨基转移。在此，我们展示了使用可商购获得的升-2-（2-氯苯基）甘氨酸作为在arylglyoxylic酸氨基转移氮源，在不脱离不希望的自转移方法干扰产生相应的2-芳基甘氨酸。

  DOI：

  10.1021/acs.joc.0c01302

文献信息

• [EN] PHOSPHONIC ACID DERIVATES AND THEIR USE AS P2Y12 RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS D'ACIDE PHOSPHONIQUE ET LEUR UTILISATION EN TANT QU'ANTAGONISTES DU RÉCEPTEUR P2Y12
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2009069100A1

  公开（公告）日：2009-06-04

  The invention relates to 2-phenyl-pyrimidine derivatives containing a phosphonic acid motif and their use as P2Y12 receptor antagonists in the treatment and/or prevention of peripheral vascular, of visceral-, hepatic- and renal-vascular, of cardiovascular and of cerebrovascular diseases or conditions associated with platelet aggregation, including thrombosis in humans and other mammals. (I).

  这项发明涉及含有膦酸基团的2-苯基嘧啶衍生物，以及它们作为P2Y12受体拮抗剂在治疗和/或预防外周血管、内脏-、肝脏和肾脏血管、心血管和脑血管疾病或与血小板聚集有关的疾病或状况中的使用，包括人类和其他哺乳动物中的血栓形成。（I）。
• Access to 2-arylquinazolines <i>via</i> catabolism/reconstruction of amino acids with the insertion of dimethyl sulfoxide
  作者：Jin-Tian Ma、Li-Sheng Wang、Zhi Chai、Xin-Feng Chen、Bo-Cheng Tang、Xiang-Long Chen、Cai He、Yan-Dong Wu、An-Xin Wu

  DOI：10.1039/d1cc00623a

  日期：——

  Quinazoline skeletons are synthesized by amino acid catabolism/reconstruction combined with the insertion/cyclization of dimethyl sulfoxide for the first time. The amino acid acts as a carbon and nitrogen source through HI-mediated catabolism and is then reconstructed using aromatic amines and dimethyl sulfoxide (DMSO) as a one-carbon synthon. This protocol is of great significance for the further

  喹唑啉骨架是首次通过氨基酸分解代谢/重建结合二甲基亚砜的插入/环化合成。氨基酸通过 HI 介导的分解代谢充当碳和氮源，然后使用芳香胺和二甲基亚砜 (DMSO) 作为单碳合成子进行重建。该方案对进一步研究氨基酸转化具有重要意义。
• Compounds and Their Use in Treating Cancer
  申请人：AstraZeneca AB

  公开号：US20190194190A1

  公开（公告）日：2019-06-27

  The specification generally relates to compounds of Formula (I): and pharmaceutically acceptable salts and prodrugs thereof, where R 1 , R 4 , R 5 , R 6 , R 7 , Linker, X, Y, A, G, D and E have any of the meanings defined herein. This specification also relates to the use of such compounds and pharmaceutically acceptable salts and prodrugs thereof in methods of treatment of the human or animal body, for example in prevention or treatment of cancer. This specification also relates to processes and intermediate compounds involved in the preparation of such compounds and to pharmaceutical compositions containing them.

  本说明书一般涉及公式(I)的化合物： 以及药学上可接受的盐和前药，其中R1、R4、R5、R6、R7、Linker、X、Y、A、G、D和E具有此处定义的任何含义。本说明书还涉及将此类化合物以及药学上可接受的盐和前药用于治疗人体或动物体的方法，例如用于预防或治疗癌症。本说明书还涉及制备此类化合物涉及的工艺和中间化合物，以及含有它们的药物组合物。
• Substituted hydantoins
  申请人：Chen Shaoqing

  公开号：US20070197617A1

  公开（公告）日：2007-08-23

  The present invention relates to compounds of the formula methods for the preparation thereof, and methods for their use. The compounds are useful in treating diseases characterized by the hyperactivity of MEK. Accordingly the compounds are useful in the treatment of diseases, such as cancer, cognitive and CNS disorders, and inflammatory/autoimmune diseases.

  本发明涉及公式化合物的方法，其制备方法以及它们的使用方法。这些化合物在治疗由MEK高活性特征的疾病中很有用。因此，这些化合物在治疗癌症、认知和中枢神经系统疾病以及炎症/自身免疫疾病等疾病中很有用。
• METHOD FOR INHIBITING PROLIFERATION OF TUMOR CELLS
  申请人：Niu Huifeng

  公开号：US20080207563A1

  公开（公告）日：2008-08-28

  Disclosed are methods for synergistically inhibiting the proliferation of tumor cells by contacting the tumor cells with a MEK inhibitor compound and erlotinib, either sequentially or simultaneously. Also disclosed are methods for inhibiting the proliferation of tumor cells in a human, by administering to the human, sequentially or simultaneously, an amount of erlotinib and a MEK inhibitor compound, wherein the amounts are effective, in combination, to synergistically inhibit the proliferation of the tumor cells in the human.

  本文揭示了通过将肿瘤细胞与MEK抑制剂化合物和厄洛替尼接触，无论是顺序地还是同时地，协同抑制肿瘤细胞增殖的方法。还揭示了通过向人体逐步或同时施用厄洛替尼和MEK抑制剂化合物的方法，其中这些量在组合时对于协同抑制人体内肿瘤细胞增殖是有效的。