3-溴-N-环丙基苯酰胺 | 337535-74-7

• 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-溴-N-环丙基苯酰胺
• 中文别名: 3-溴-N-CYCLOPROPYLBENZAMIDE
• 英文名称: 3-bromo-N-cyclopropylbenzamide
• CAS: 337535-74-7
• 化学式: C₁₀H₁₀BrNO
• mdl: MFCD03387330
• 分子量: 240.099
• InChiKey: TZOROVSHSRTGHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2924299090
• 储存条件：
  请将产品存放在室温环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-N-cyclopropylbenzamide
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-Bromo-N-cyclopropylbenzamide
CAS number: 337535-74-7

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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: C10H10BrNO
Molecular weight: 240.1

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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：

  3-溴-N-环丙基苯酰胺 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 四(三苯基膦)钯 、 potassium acetate 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 4.0h， 生成 N-cyclopropyl-3-(5-(4-isopropyl-4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl)benzamide
  参考文献：
  名称：

  作为新型 ASK1 抑制剂的 1H-吲唑衍生物的设计、合成和生物学评价

  摘要：

  细胞凋亡信号调节激酶 1（ASK1、MAP3K5）是丝裂原活化蛋白激酶 (MAPK) 信号通路的成员，参与细胞存活、分化、应激反应和细胞凋亡。ASK1 激酶抑制已成为一种有前途的炎症性疾病治疗策略。设计、合成了一系列具有 1 H-吲唑支架的新型 ASK1 抑制剂，并评估了它们的 ASK1 激酶活性和 AP1-HEK293 细胞抑制作用。系统的构效关系 (SAR) 努力导致发现了有前景的化合物15，该化合物在 AP1-HEK293 细胞中显示出优异的体外 ASK1 激酶活性和对 ASK1 的有效抑制作用。在肿瘤坏死因子-α (TNF-α) 诱导的 HT-29 肠上皮细胞模型中，化合物15表现出与GS-4997相当的对细胞活力的显着保护作用；此外，化合物15在高达 25 μM 的浓度下对 HT-29 细胞没有明显的细胞毒性。机理研究表明，化合物15抑制 HT-29 细胞中 ASK1-p38/JNK

  DOI：

  10.1016/j.ejmech.2021.113482
• 作为产物：
  描述：

  间溴苯甲酸 在 草酰氯 、 碳酸氢钠 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 18.0h， 生成 3-溴-N-环丙基苯酰胺
  参考文献：
  名称：

  PYRIDOPYRIMIDINE COMPOUNDS ACTING AS MTORC 1/2 DOUBLE-KINASE INHIBITORS

  摘要：

  本文披露了一系列吡啶吡嘧啶化合物及其在制备与mTORC 1/2双复合物抑制剂相关的药物中的用途，具体披露了将所述化合物，其互变异构体或其药学上可接受的盐如公式（IV）所示用于制备与mTORC 1/2双复合物抑制剂相关的药物。

  公开号：

  US20200339568A1

文献信息

• <i>Tetra</i>-Substituted Pyridinylimidazoles As Dual Inhibitors of p38α Mitogen-Activated Protein Kinase and c-Jun <i>N</i>-Terminal Kinase 3 for Potential Treatment of Neurodegenerative Diseases
  作者：Felix Muth、Marcel Günther、Silke M. Bauer、Eva Döring、Sabine Fischer、Julia Maier、Peter Drückes、Jürgen Köppler、Jörg Trappe、Ulrich Rothbauer、Pierre Koch、Stefan A. Laufer

  DOI：10.1021/jm501557a

  日期：2015.1.8

  Tetra-substituted imidazoles were designed as dual inhibitors of c-Jun N-terminal kinase (JNK) 3 and p38α mitogen-activated protein (MAP) kinase. A library of 45 derivatives was prepared and evaluated in a kinase activity assay for their ability to inhibit both kinases, JNK3 and p38α MAP kinase. Dual inhibitors with IC50 values down to the low double-digit nanomolar range at both enzymes were identified

  四取代的咪唑被设计为c-Jun N末端激酶（JNK）3和p38α丝裂原活化蛋白（MAP）激酶的双重抑制剂。制备了45种衍生物的文库，并在激酶活性分析中评估了它们抑制JNK3和p38αMAP激酶这两种激酶的能力。两种酶的IC 50值均降至低两位数纳摩尔范围的双重抑制剂已被鉴定。最佳平衡的双重JNK3 /p38αMAP激酶抑制剂为6m（IC 50：JNK3，18 nM;p38α，30 nM）和14d（IC 50：JNK3，26 nM；p38α，34 nM）兼具出色的溶解性和代谢稳定性。它们可以用作临床前原则证明研究的有用工具化合物，以验证两种激酶在亨廷顿舞蹈病进展中的协同作用。
• 1-substituted phenyl-1-(1h-imidazol-4-yl) alcohols, process for producing the same and use thereof
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US06518257B1

  公开（公告）日：2003-02-11

  To provide a composition having a steroid C17,20-lyase inhibitory activity and useful as an agent for the prophylaxis or treatment of prostatism and tumors such as breast cancer. A compound represented by the formula: wherein R is a hydrogen atom or a protecting group, R1 is a lower alkyl group or a cyclic hydrocarbon group, R2 is an aromatic hydrocarbon group optionally having substituents or an aromatic heterocyclic group optionally having substituents, R3 is a hydrocarbon group optionally having substituents, a hydroxyl group optionally having substituents, a thiol group optionally having substituents, an amino group optionally having substituents, an acyl group or a halogen atom, and n is an integer of 0 to 4, and a salt thereof have a steroid C17,20-lyase inhibitory activity, and are useful as an agent for the pophylaxis or treatment of prostatism and tumors such as beast cancer and the like.

  提供一种具有类固醇C17,20-裂解酶抑制活性的化合物，并且作为预防或治疗前列腺增生和乳腺癌等肿瘤的药物。所述化合物的结构式如下：其中R为氢原子或保护基，R1为较低的烷基或环烃基，R2为芳香烃基，可选择地具有取代基，或芳香杂环基，可选择地具有取代基，R3为烃基，可选择地具有取代基，羟基，可选择地具有取代基，硫醇基，可选择地具有取代基，氨基，可选择地具有取代基，酰基或卤原子，n为0到4的整数，以及其盐具有类固醇C17,20-裂解酶抑制活性，并且作为预防或治疗前列腺增生和乳腺癌等肿瘤的药物。
• ASK1抑制剂及其衍生物，制备方法、药物组合物和应用
  申请人：中国药科大学

  公开号：CN112300134B

  公开（公告）日：2023-04-21

  本发明公开了一种ASK1抑制剂及其衍生物，制备方法、药物组合物和应用。该化合物结构如式I，该ASK1抑制剂衍生物涉及所述化合物的异构体、非对映异构体、对映异构体、互变异构体、溶剂化物、溶剂化物的盐、药学上可接受的盐或它们的混合物。该ASK1抑制剂及其衍生物对ASK1激酶具有高效的抑制作用，可用于制备与ASK1激酶相关疾病的药物，所制备药物在分子水平和细胞水平均可以发挥药效，应用广泛，并且该类化合物合成方法简便，易操作。
• Anti-viral Compounds
  申请人：Leivers Martin Robert

  公开号：US20080193411A1

  公开（公告）日：2008-08-14

  Disclosed are compounds, stereoisomers, tautomers, pharmaceutically acceptable salts, or prodrugs thereof of having Formula (I), their preparation, use, and compositions thereof for treating an infection mediated at least in part by a virus in the Flaviviridae family of viruses, wherein A, L 1 , V, W, T, Z, R, Y 1 , and p are as defined herein.

  本发明涉及公式（I）的化合物、立体异构体、互变异构体、药学上可接受的盐或其前药，以及它们的制备、用途和组合物，用于治疗至少部分由黄病毒科病毒介导的感染，其中A、L1、V、W、T、Z、R、Y1和p在此定义。
• N-(6-MEMBERED AROMATIC RING)-AMIDO ANTI-VIRAL COMPOUNDS
  申请人：SCHMITZ Ulrich Franz

  公开号：US20070265262A1

  公开（公告）日：2007-11-15

  Disclosed are compounds having Formula (I) and the compositions and methods relating to these compounds, for treating or preventing a viral infection mediated at least in part by a virus in the Flaviviridae family of viruses, wherein A, R 2 , m, R, V, W, T, Z, R 1 , Y, and p are disclosed herein.

  本发明涉及一种具有公式（I）的化合物以及与这些化合物相关的组合物和方法，用于治疗或预防由Flaviviridae病毒家族中的病毒至少部分介导的病毒感染，其中A，R2，m，R，V，W，T，Z，R1，Y和p已在此处公开。