N-(3-氨基苯基)苯甲酰胺 | 16091-26-2

• 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: N-(3-氨基苯基)苯甲酰胺
• 中文别名: 间氨基-N-苯甲酰苯胺；3-氨基-N-苯甲酰苯胺；m-苯甲酰氨基苯胺；3-氨基苯甲酰替苯胺；N-(间氨基苯基)苯甲酰胺
• 英文名称: N-Benzoyl-m-phenylendiamin
• 英文别名: N-(3-aminophenyl)benzamide；3'-Aminobenzanilide
• CAS: 16091-26-2
• 化学式: C₁₃H₁₂N₂O
• mdl: MFCD00071750
• 分子量: 212.251
• InChiKey: IRFCTHNJIWUUJZ-UHFFFAOYSA-N

物化性质

• 熔点：
  124-125°C
• 沸点：
  308.3±25.0 °C(Predicted)
• 密度：
  1.244±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2924299090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 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-Aminobenzanilide
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-Aminobenzanilide
CAS number: 16091-26-2

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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: C13H12N2O
Molecular weight: 212.3

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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：

  N-(3-氨基苯基)苯甲酰胺 在 氢氧化钾 作用下， 以 二苯醚 为溶剂， 反应 1.0h， 生成 7-(benzoylamino)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
  参考文献：
  名称：

  The inhibition of factor inhibiting hypoxia-inducible factor (FIH) by β-oxocarboxylic acids

  摘要：

  环状β-氧羰基酸通过结合到活性位点铁而抑制缺氧诱导因子抑制因子。

  DOI：

  10.1039/b510707e
• 作为产物：
  描述：

  N-(3-((4-methylphenyl)sulfonamido)phenyl)benzamide 在 三氟甲磺酸 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 70.0h， 以68%的产率得到N-(3-氨基苯基)苯甲酰胺
  参考文献：
  名称：

  在酸性条件下磺酰胺的化学选择性脱保护：范围，磺酰基基团迁移和合成应用。

  摘要：

  磺酰胺与三氟甲磺酸的化学选择性酸性水解已被评估为一种脱保护方法，并进一步扩展到更复杂的合成应用中。与常规的麻烦的磺酰胺水解相反，发现接近化学计量的酸足以引起各种中性或电子缺陷的N-芳基磺酰胺的有效脱保护，而富电子的底物提供了磺酰基迁移产物。所开发的脱保护方法对N-芳基磺酰胺具有完全选择性，并且证明了区分各种不同磺酰胺的可能性。

  DOI：

  10.1021/acs.joc.7b02507

文献信息

• [EN] PROTEIN KINASE INHIBITORS AND USE THEREOF<br/>[FR] INHIBITEURS DE PROTÉINE KINASE ET LEUR UTILISATION
  申请人：MERCK SERONO SA

  公开号：WO2009108670A1

  公开（公告）日：2009-09-03

  Disclosed are benzonaphthyridinyl derivative compounds and analogs thereof, pharmaceutical compositions comprising such compounds and processes for preparing the same. The compounds are useful in the treatment of diseases amenable to kinase signal transduction inhibition, regulation or modulation.

  揭示了苯并萘啶衍生物化合物及其类似物，包括含有这些化合物的药物组合物以及制备这些化合物的方法。这些化合物在治疗对激酶信号传导抑制、调节或调控敏感的疾病中很有用。
• [EN] BENZOTHIADIAZINE COMPOUNDS<br/>[FR] COMPOSÉS BENZOTHIADIAZINE
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2017098421A1

  公开（公告）日：2017-06-15

  The invention is directed to substituted benzothiadiazine derivatives. Specifically, the invention is directed to compounds according to Formula (I):wherein R, R1, R2, R3, R4 and R5 are as defined herein. The compounds of the invention are inhibitors of CD73 and can be useful in the treatment of cancer, pre-cancerous syndromes and diseases associated with CD73 inhibition, such as AIDS, autoimmune diseases, infections, atherosclerosis, and ischemia-reperfusion injury. 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 CD73 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及取代苯并噻二嗪衍生物。具体而言，本发明涉及式(I)化合物：其中R、R1、R2、R3、R4和R5定义如下。本发明的化合物是CD73的抑制剂，可用于治疗癌症、前癌综合症和与CD73抑制相关的疾病，如艾滋病、自身免疫病、感染、动脉粥样硬化和缺血-再灌注损伤。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明更进一步的涉及使用本发明化合物或包含本发明化合物的药物组合物抑制CD73活性和治疗相关疾病的方法。
• 一种氮杂吖啶类化合物及其制备方法与用途
  申请人：清华大学深圳研究生院

  公开号：CN106699755B

  公开（公告）日：2018-09-21

  本发明公开了一种高效制备氮杂吖啶类化合物的方法。所述氮杂吖啶类化合物结构式如式I所示，所述的制备方法为：在空气条件下加入2‑氨基喹啉‑3‑甲酰胺化合物与溶剂，加热至反应温度，反应完毕后分离提纯得到多取代吖啶类衍生物，如下式所示；反应温度为100‑200℃；反应时间为1‑24h。本发明的氮杂吖啶类化合物合成方法科学合理，合成过程简便易操作、合成产率高、产品易于纯化。本发明还涉及一种能够抑制EGFR和Src的氮杂吖啶类衍生物及其制备方法、包含它的药物活性及其用途。所述化合物如式II所示，所述化合物可用于制备EGFR和Src活性抑制剂的制备以及由EGFR和Src活化介导的疾病治疗药的制备。
• Probing 2 <i>H</i> ‐Indazoles as Templates for SGK1, Tie2, and SRC Kinase Inhibitors
  作者：Jens Schoene、Thais Gazzi、Peter Lindemann、Mathias Christmann、Andrea Volkamer、Marc Nazaré

  DOI：10.1002/cmdc.201900328

  日期：2019.8.20

  of N2-substituted aza-2H-indazole derivatives as potential kinase inhibitors. Guided by a rational ligand alignment approach to qualify the so-far underrepresented aza-2H-indazole scaffold, indazoles were connected at the N2 position with a phenyl spacer and an arylsulfonamide or amide linkage. Initial profiling against a panel of 30 kinases confirmed the in silico predicted selectivity bias. A synthesized

  新型脚手架的更广泛和系统的应用常常因缺乏短而可靠的合成通道而受阻。我们研究了一种设计和合成一系列N2取代的aza-2H-吲唑衍生物作为潜在激酶抑制剂的新策略。在合理的配体比对方法的指导下，对迄今代表性不足的aza-2H-吲唑支架进行鉴定，将吲唑在N2位与苯基间隔基和芳基磺酰胺或酰胺键连接。针对30种激酶的初步分析证实了计算机预测的选择性偏倚。合成的52个不同的aza-2H-吲唑衍生物的聚焦文库显示出对SGK1，Tie2和SRC激酶的良好初始选择性抑制作用，最佳代表的IC50值在500 nm范围内。
• [EN] A NEW TYPE OF ANTITUMOR COMPOUNDS: DERIVATIVES OF 7-PROPANAMIDE SUBSTITUTED BENZOXABOROLE<br/>[FR] NOUVEAU TYPE DE COMPOSÉS ANTI-TUMORAUX : DÉRIVÉS DU BENZOXABOROLE SUBSTITUÉ PAR LE 7-PROPANAMIDE
  申请人：UNIV SHANGHAI JIAOTONG

  公开号：WO2020186504A1

  公开（公告）日：2020-09-24

  The present disclosure relates to derivatives of 7-propanamide substituted benzoxaborole and their preparation and use. The structural general formula of the derivatives is (formula).The derivatives are used for the preparation of a medicament for the prevention and treatment of tumors. Compared with the prior art, the present derivatives inhibit the proliferation of tumor cells at the nanomolar level, the compounds have obvious inhibition to proliferation of tumor cells, especially tumor cell lines such as ovarian cancer SKOV3, breast cancer MDA-MB231, and colon cancer HCT116, but are not limited to the aforesaid tumor cell lines.

  本公开涉及7-丙酰胺取代苯并氧杂硼ole衍生物及其制备和应用。衍生物的结构通式为（公式）。所述衍生物用于制备用于预防和治疗肿瘤的药物。与现有技术相比，本衍生物在纳摩尔水平上抑制肿瘤细胞的增殖，化合物对肿瘤细胞的增殖具有明显的抑制作用，尤其是卵巢癌SKOV3、乳腺癌MDA-MB231和结肠癌HCT116等肿瘤细胞系，但不限于上述肿瘤细胞系。