3-(氨基羰基)苯甲酸 | 4481-28-1

• 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-(氨基羰基)苯甲酸
• 中文别名: 3-氨基甲酰苯甲酸；二奎酸酐
• 英文名称: 3-carboxybenzamide
• 英文别名: 3-(aminocarbonyl)benzoic acid；m-(aminocarbonyl)benzoic acid；3-carbamoylbenzoic acid；isophthalamic acid；Isophthalamidsaeure；Isophthalsaeuremonoamid
• CAS: 4481-28-1
• 化学式: C₈H₇NO₃
• mdl: MFCD04118098
• 分子量: 165.148
• InChiKey: FVUKYCZRWSQGAS-UHFFFAOYSA-N

物化性质

• 熔点：
  >280°C (dec.)
• 沸点：
  394.2±25.0 °C(Predicted)
• 密度：
  1.368±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于水基（轻微）、DMSO（轻微）、甲醇（轻微，超声处理）

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：
  0.0
• 拓扑面积：
  80.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2924299090
• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Carboxamidobenzoic 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-Carboxamidobenzoic acid
CAS number: 4481-28-1

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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: C8H7NO3
Molecular weight: 165.1

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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.

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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-(氨基羰基)苯甲酸 在 草酰氯 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 生成 methyl 2-(3-cyanobenzamido)-2-(3',4',5'-trifluoro-[1,1'-biphenyl]-4-yl)acetate
  参考文献：
  名称：

  新型人类氨肽酶N抑制剂：亚位点结合相互作用的发现和优化。

  摘要：

  氨基肽酶N（APN / CD13）是锌依赖性的M1氨基肽酶，可通过促进血管生成，转移和肿瘤侵袭来促进癌症进展。我们以前已经确定了含有异羟肟酸的类似物，它们是来自疟疾寄生虫恶性疟原虫M1氨基肽酶（PfA-M1）的APN同源物的有效抑制剂。在这里，我们描述了支持PfA-M1抑制剂作为新型APN抑制剂的再利用的基本原理。使用基于结构的设计方法开发了一系列新型异羟肟酸类似物，并评估了其对APN的抑制活性。N-（2-（羟基氨基）-2-氧代-1-（3'，4'，5'-三氟-[1,1'-联苯] -4-基）乙基）-4-（甲基磺酰胺基）苯甲酰胺（ 6ad）被证明是体外APN活性的极强抑制剂，对其他锌依赖性酶（例如基质金属蛋白酶）具有选择性，对Ad293细胞具有有限的细胞毒性，并具有良好的理化和代谢稳定性能。综合结果表明，化合物6ad可能是抗癌药开发的有用先导。

  DOI：

  10.1021/acs.jmedchem.9b00757
• 作为产物：
  描述：

  3-(氯羰基)苯甲酸甲酯 在 ammonium hydroxide 、 sodium hydroxide 作用下， 生成 3-(氨基羰基)苯甲酸
  参考文献：
  名称：

  Wohl, Chemische Berichte, 1910, vol. 43, p. 3474

  摘要：

  DOI：

文献信息

• METHOD OF IMPROVING STABILITY OF SWEET ENHANCER AND COMPOSITION CONTAINING STABILIZED SWEET ENHANCER
  申请人：TACHDJIAN Catherine

  公开号：US20120041078A1

  公开（公告）日：2012-02-16

  The present invention includes methods of stabilizing one or more sweet enhancers when they are exposed to a light source as well as liquid compositions containing one or more sweet enhancers and one or more photostabilizers.

  本发明包括在甜味增强剂暴露于光源时稳定一个或多个甜味增强剂的方法，以及包含一个或多个甜味增强剂和一个或多个光稳定剂的液体组合物。
• NOVEL INHIBITORS OF TRANSFORMING GROWTH FACTOR KINASE AND METHODS OF USE THEREOF
  申请人：Duke University

  公开号：US20180105500A1

  公开（公告）日：2018-04-19

  The present invention provides novel inhibitors of TAK1 and methods of using such compounds to treat various diseases.

  本发明提供了新型TAK1抑制剂以及使用这类化合物治疗各种疾病的方法。
• [EN] ARYLPYRAZOLES AND ARYLISOXAZOLES AND THEIR USE AS PKD MODULATORS<br/>[FR] ARYLPYRAZOLES ET ARYLISOXAZOLES ET LEUR UTILISATION EN TANT QUE MODULATEURS DE LA PROTÉINE KINASE C (PKD)
  申请人：NOVARTIS AG

  公开号：WO2011009484A1

  公开（公告）日：2011-01-27

  The present invention provides novel organic compounds of formula (I) or (Ia): which may be inhibitors of a selective subset of kinases belonging to the AGC or calmodulin kinase family, such as for example PKD-1/2/3, inhibitors of histone deacetylase (HDAC) phosphorylation, or inhibitors of other kinases. The selectivity of which would depend on the structural variation thereof, and for treatment of a disorder or disease mediated by those selected AGC or calmodulin family kinases. These organic compounds can be used to treat various PKD associated states such as heart failure, colorectal cancer, regulation of cell growth, autoimmune disorders, or hyperproliferative skin disorders.

  本发明提供了化学式(I)或(Ia)的新型有机化合物：这些化合物可能是AGC或钙调素激酶家族中的一部分激酶的抑制剂，例如PKD-1/2/3，组蛋白去乙酰化酶（HDAC）磷酸化的抑制剂，或其他激酶的抑制剂。其选择性取决于其结构变化，用于治疗由这些选定的AGC或钙调素家族激酶介导的疾病或疾病。这些有机化合物可用于治疗各种PKD相关状态，如心力衰竭、结直肠癌、细胞生长调节、自身免疫性疾病或过度增生性皮肤疾病。
• Late‐Stage Amination of Drug‐Like Benzoic Acids: Access to Anilines and Drug Conjugates through Directed Iridium‐Catalyzed C−H Activation
  作者：Erik Weis、Magnus J. Johansson、Belén Martín‐Matute

  DOI：10.1002/chem.202103510

  日期：2021.12.23

  Added at the eleventh hour: A method for the late-stage directed amination of benzoic acids is presented. It allows rapid access to both small amino-functionalized analogues and large conjugates, including PROTACs, peptide conjugates and probes for chemical biology. Selection of the right catalyst and reagent enabled the use of high-throughput experimentation and automation.

  在最后一刻添加：提出了苯甲酸后期定向胺化的方法。它可以快速获得小型氨基功能化类似物和大型缀合物，包括 PROTAC、肽缀合物和化学生物学探针。选择正确的催化剂和试剂可以实现高通量实验和自动化。
• 1,2,4-Triazolyl 5-Azaspiro[2.4]heptanes: Lead Identification and Early Lead Optimization of a New Series of Potent and Selective Dopamine D3 Receptor Antagonists
  作者：Fabrizio Micheli、Alessia Bacchi、Simone Braggio、Laura Castelletti、Palmina Cavallini、Paolo Cavanni、Susanna Cremonesi、Michele Dal Cin、Aldo Feriani、Sylvie Gehanne、Mahmud Kajbaf、Luciano Marchió、Selena Nola、Beatrice Oliosi、Annalisa Pellacani、Elisabetta Perdonà、Anna Sava、Teresa Semeraro、Luca Tarsi、Silvia Tomelleri、Andrea Wong、Filippo Visentini、Laura Zonzini、Christian Heidbreder

  DOI：10.1021/acs.jmedchem.6b00972

  日期：2016.9.22

  A novel series of 1,2,4-triazolyl 5-azaspiro[2.4]heptanes with high affinity and selectivity at the dopamine (DA) D3 receptor (D3R) is described. Some of these compounds also have high selectivity over the hERG channel and were characterized with respect to their pharmacokinetic properties both in vitro and in vivo during lead identification and early lead optimization phases. A few derivatives with

  描述了一个新的1,2,4-三唑基5-氮杂螺[2.4]庚烷系列，对多巴胺（DA）D3受体（D3R）具有高亲和力和选择性。这些化合物中的一些在hERG通道上也具有很高的选择性，并且在铅鉴定和早期铅优化阶段的体内和体外药代动力学特性方面进行了表征。选择了一些具有总体良好的可开发性特征的衍生物用于进一步的后期铅优化研究。