3-氨基-5-溴苯甲酸 | 42237-85-4

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 其他氨基酸衍生物
• 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-氨基-5-溴苯甲酸
• 中文别名: 3-溴-5-胺基苯甲酸；3-溴-5-氨基苯甲酸
• 英文名称: 3-amino-5-bromobenzoic acid
• 英文别名: 3-bromo-5-aminobenzoic acid
• CAS: 42237-85-4
• 化学式: C₇H₆BrNO₂
• mdl: MFCD00227745
• 分子量: 216.034
• InChiKey: RQSXRGSPGHZKFT-UHFFFAOYSA-N

物化性质

• 熔点：
  217-221 °C
• 沸点：
  398.3±32.0 °C(Predicted)
• 密度：
  1.793

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 危险类别码：
  R22
• WGK Germany：
  3
• 危险品运输编号：
  UN 2811 6.1/PG 3
• 海关编码：
  2922499990
• 危险标志：
  GHS06
• 危险性描述：
  H301
• 危险性防范说明：
  P301 + P310
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Amino-5-bromobenzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Amino-5-bromobenzoic acid
CAS number: 42237-85-4

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H6BrNO2
Molecular weight: 216.0

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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
UN Number: UN2811 Class: 6.1 Packing group: III
Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. (3-Amino-5-bromobenzoic acid)

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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-氨基-5-溴苯甲酸 在 硫酸 、 水 、 sodium nitrite 作用下， 反应 1.75h， 以66%的产率得到3-溴-5-羟基苯甲酸
  参考文献：
  名称：

  (3-oxo)pyridazin-4-ylurea derivatives as PDE4 inhibitors

  摘要：

  揭示了具有化学结构式（I）的新（3-氧代）吡啶并嘧啶-4-基脲衍生物；以及它们的制备方法，包含它们的药物组合物以及它们作为磷酸二酯酶IV（PDE4）抑制剂在治疗中的用途。

  公开号：

  EP2196465A1
• 作为产物：
  描述：

  间硝基苯甲酸 在 盐酸 、 tin 、 硫酸 、 溴 、 silver sulfate 作用下， 生成 3-氨基-5-溴苯甲酸
  参考文献：
  名称：

  具有几何核心基团预组织的低功能两亲物：Langmuir和Langmuir-Blodgett膜的合成和研究。

  摘要：

  基于超分子预组织的原理，设计并合成了一种新型的寡官能两亲物，其化合物1-4为代表结构。它们结构的典型特征是高度刚性和几何形状明确的中心单元，该单元由亚乙炔基取代的芳香族间隔基组成，芳香族间隔基上连接有不同数目的两亲链段基团（也具有刚性几何设计）。当从溶液在空气/水界面处扩散或将10（-4）M CaCl2水溶液用作子相时，分子形成清晰的Langmuir膜。通过分析表面压力-表面积（pi-A）等温线，可以获得有关两亲分子的堆积行为和取向的信息，具体取决于分子结构。通过布鲁斯特角显微镜对空气/水界面处单层压缩的动态过程进行形态学表征，阐明了几个相态可视化为快照。可以通过Langmuir-Blodgett技术将在10（-4）M的CaCl2水溶液亚相上产生的单层薄膜转移到云母固相载体上。轻击模式原子力显微镜显示了由1和3组成的单膜的表面形貌，其粗糙度以及弹性，硬度和粘合强度的特性也不同。已成功确定了

  DOI：

  10.1039/b509917j

文献信息

• [EN] PYRROLOTRIAZINONE DERIVATIVES AS PI3K INHIBITORS<br/>[FR] DÉRIVÉS DE PYRROLOTRIAZINONE EN TANT QU'INHIBITEURS DES PI3K
  申请人：ALMIRALL SA

  公开号：WO2014060432A1

  公开（公告）日：2014-04-24

  New pyrrolotriazinone derivatives having the chemical structure of formula (I), are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Phosphoinositide 3-Kinases (PI3Ks)

  新的吡咯三唑酮衍生物具有化学结构式（I），公开；以及它们的制备方法，包括它们的药物组合物和它们作为磷脂酰肌醇3-激酶（PI3Ks）抑制剂在治疗中的应用。
• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• [EN] PYRROLE COMPOUNDS FOR THE TREATMENT OF PROSTAGLANDIN MEDIATED DISEASES<br/>[FR] COMPOSES PYRROLIQUES DESTINES AU TRAITEMENT DE MALADIES INDUITES PAR PROSTAGLANDINE
  申请人：GLAXO GROUP LTD

  公开号：WO2003101959A1

  公开（公告）日：2003-12-11

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: wherein A, R1, R2a, R2b, Rx, R8, and R9 are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine, in particular their use in the treatment of prostaglandin mediated diseases such as pain, inflammatory, immunological, bone, neurodegenerative or renal disorder.

  式(I)的化合物或其药学上可接受的衍生物：其中A、R1、R2a、R2b、Rx、R8和R9如规范中所定义，一种制备这种化合物的方法，包括这种化合物的药物组合物以及这种化合物在医学中的用途，特别是它们在治疗前列腺素介导的疾病，如疼痛、炎症、免疫、骨骼、神经退行性或肾脏疾病中的用途。
• Design, synthesis and anti-inflammatory evaluation of 3-amide benzoic acid derivatives as novel P2Y14 receptor antagonists
  作者：Zhenguo Zhang、Kun Hao、Hanwen Li、Ran Lu、Chunxiao Liu、Mengze Zhou、Baiyang Li、Zibo Meng、Qinghua Hu、Cheng Jiang

  DOI：10.1016/j.ejmech.2019.111564

  日期：2019.11

  The P2Y14 receptor (P2Y14R) plays a key role in the modulation of inflammatory process, but very few classes of antagonists have been reported. A series of 3-amide benzoic acid derivatives were identified as novel and potent P2Y14R antagonists. The most potent antagonist, 16c, showed comparable activity (IC50 = 1.77 nM) to PPTN, the most potent P2Y14R antagonist reported. Compound 16c demonstrated

  P2Y 14受体（P2Y 14 R）在调节炎症过程中起着关键作用，但是已经报道了很少种类的拮抗剂。一系列3-酰胺苯甲酸衍生物被确定为新型和有效的P2Y 14 R拮抗剂。最有效的拮抗剂16c表现出与 PPTN相当的活性（IC 50 = 1.77 nM），PPTN是最有效的P2Y 14 R拮抗剂。化合物16c在大鼠和人微粒体中显示出显着改善的水溶性和出色的代谢稳定性。16c抗炎作用的研究通过流式细胞仪，Western Blot和免疫荧光标记技术在MSU处理的THP-1细胞中进行了免疫印迹实验，结果表明16c可能是进一步研究的有希望的候选者。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2013096153A1

  公开（公告）日：2013-06-27

  The invention is directed to substituted quinoline derivatives. Specifically, the invention is directed to compounds according to Formula I: wherein R, R1, R2, R3 and R4 are defined herein. The compounds of the invention are inhibitors of lactate dehydrogenase A and can be useful in the treatment of cancer and diseases associated with tumor cell metabolism, such as cancer, and more specifically cancers of the breast, colon, prostate and lung. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting lactate dehydrogenase A activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及取代喹啉衍生物。具体而言，本发明涉及根据公式I的化合物：其中R，R1，R2，R3和R4按如下定义。本发明的化合物是乳酸脱氢酶A的抑制剂，可用于治疗癌症和与肿瘤细胞代谢有关的疾病，例如癌症，更具体地说是乳腺癌、结肠癌、前列腺癌和肺癌。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明的化合物或包含本发明化合物的药物组合物来抑制乳酸脱氢酶A活性和治疗与之相关的疾病的方法。