N-(4-氯-3-甲氧基苯基)乙酰胺 | 98446-55-0

• 物质功能分类: 有机原料 - 氨基化合物 - 酰胺类化合物
• 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: N-(4-氯-3-甲氧基苯基)乙酰胺
• 英文名称: N-(4-chloro-3-methoxyphenyl)acetamide
• 英文别名: 3-methoxy-4-chloroacetanilide
• CAS: 98446-55-0
• 化学式: C₉H₁₀ClNO₂
• 分子量: 199.637
• InChiKey: ZKFCKQCYSAHBSY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-(4-Chloro-3-methoxyphenyl)acetamide
Synonyms: 5-Acetamido-2-chloroanisole

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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: N-(4-Chloro-3-methoxyphenyl)acetamide
CAS number: 98446-55-0

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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: C9H10ClNO2
Molecular weight: 199.6

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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 chloride.

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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-(4-氯-3-甲氧基苯基)乙酰胺 在 三氯氧磷 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 6.67h， 生成 1-(6-chloro-2,7-dimethoxyquinolin-3-yl)ethanol
  参考文献：
  名称：

  发现和优化作为有效，选择性和口服生物利用性突变体异柠檬酸脱氢酶1（mIDH1）抑制剂的喹啉酮衍生物。

  摘要：

  在各种人类癌症中经常发现异柠檬酸脱氢酶1（IDH1）中精氨酸残基（R132）的突变。小分子抑制突变IDH1（mIDH1）已被临床验证为急性髓细胞性白血病和多发实体瘤的有前途的治疗方法。在此，我们报告了一系列喹啉酮的发现和优化，以提供对野生型IDH1具有选择性的有效和口服生物利用性mIDH1抑制剂。与mIDH1-R132H结合的早期铅24的X射线结构表明，该抑制剂出乎意料地结合了变构位点。努力改善24的体外和体内吸收，分布，代谢和排泄（ADME）特性，产生了临床前候选药物63。

  DOI：

  10.1021/acs.jmedchem.9b00362
• 作为产物：
  描述：

  3’-甲氧基乙酰苯胺 在 N-氯代丁二酰亚胺 、 4-(tert-butyl)-N-(piperidin-1-yl)benzenesulfonamide 作用下， 以 氯仿 为溶剂， 以76 %的产率得到N-(4-氯-3-甲氧基苯基)乙酰胺
  参考文献：
  名称：

  使用亲核酰肼催化剂对肽、药物和（杂）芳香族化合物进行后期卤化

  摘要：

  引入酰肼催化剂，用于高效、选择性地对肽、药物和（杂）芳族化合物进行后期卤化。活性位点包含连接到磺酰胺部分的酰肼基团，这有利于卤鎓物质从N-卤代琥珀酰亚胺源到底物的接受和递送，从而具有协同相互作用的特征。

  DOI：

  10.1002/anie.202312597

文献信息

• QUINOLINONE FIVE-MEMBERED HETEROCYCLIC COMPOUNDS AS MUTANT-ISOCITRATE DEHYDROGENASE INHIBITORS
  申请人：Forma Therapeutics, Inc.

  公开号：US20160311818A1

  公开（公告）日：2016-10-27

  The invention relates to inhibitors of mutant isocitrate dehydrogenase (mt-IDH) proteins with neomorphic activity useful in the treatment of cell-proliferation disorders and cancers, having the Formula: where Y 1 , X 1 , X 2 , Y 2 , W 1 , W 2 , W 3 , and R 1 -R 5 are described herein.

  这项发明涉及对突变异柠檬酸脱氢酶（mt-IDH）蛋白的抑制剂，具有新型活性，在治疗细胞增殖紊乱和癌症方面有用，其化学式如下： 其中Y1、X1、X2、Y2、W1、W2、W3和R1-R5如本文所述。
• [EN] PHENYL QUINOLINONE DERIVATIVES AS MUTANT-ISOCITRATE DEHYDROGENASE INHIBITORS<br/>[FR] DÉRIVÉS DE PHÉNYLQUINOLÉINONE EN TANT QU'INHIBITEURS D'ISOCITRATE DÉSHYDROGÉNASE MUTANTE
  申请人：FORMA THERAPEUTICS INC

  公开号：WO2016044782A1

  公开（公告）日：2016-03-24

  The invention relates to inhibitors of mutant isocitrate dehydrogenase (mt-IDH) proteins with neomorphic activity useful in the treatment of cell-proliferation disorders and cancers, having the Formula: where A, B, W1, W2, W3, and R1-R8 are described herein.

  这项发明涉及突变异柠檬酸脱氢酶（mt-IDH）蛋白的抑制剂，具有新型活性，可用于治疗细胞增殖障碍和癌症，其化学式如下：其中A、B、W1、W2、W3以及R1-R8在此处描述。
• QUINOLINONE PYRIMIDINES COMPOSITIONS AS MUTANT-ISOCITRATE DEHYDROGENASE INHIBITORS
  申请人：Forma Therapeutics, Inc.

  公开号：US20160083365A1

  公开（公告）日：2016-03-24

  The invention relates to inhibitors of mutant isocitrate dehydrogenase (mt-IDH) proteins with neomorphic activity useful in the treatment of cell-proliferation disorders and cancers, having the Formula: where A, B, W 1 , W 2 , W 3 , and R 1 -R 6 are described herein.

  这项发明涉及对突变异构异柠檬酸脱氢酶（mt-IDH）蛋白的抑制剂，具有新陈代谢活性，可用于治疗细胞增殖紊乱和癌症，其化学式为：其中A、B、W1、W2、W3和R1-R6如本文所述。
• [EN] FUSED-BICYCLIC ARYL QUINOLINONE DERIVATIVES AS MUTANT-ISOCITRATE DEHYDROGENASE INHIBITORS<br/>[FR] DÉRIVÉS DE PHÉNYLQUINOLÉINONE EN TANT QU'INHIBITEURS DE L'ISOCITRATE DÉSHYDROGÉNASE MUTANTE
  申请人：FORMA THERAPEUTICS INC

  公开号：WO2016171755A1

  公开（公告）日：2016-10-27

  The invention relates to inhibitors of mutant isocitrate dehydrogenase (mt-IDH) proteins with neomorphic activity useful in the treatment of cell-proliferation disorders and cancers, having the Formula (I) where A, B, U, V, Z, W1, W2, W3, and R1-R6 are described herein.

  该发明涉及抑制突变异柠檬酸脱氢酶（mt-IDH）蛋白具有新型活性，用于治疗细胞增殖紊乱和癌症，其化学式为（I），其中A、B、U、V、Z、W1、W2、W3和R1-R6如本文所述。
• Herbicidal 1-aryl-4-substituted-1,4-dihydro-5H-tetrazol-5-ones and
  申请人：FMC Corporation

  公开号：US05136868A1

  公开（公告）日：1992-08-11

  Herbicidal aryltetrazolinones and thiones of the formula ##STR1## in which W is oxygen or sulfur; R is alkyl, fluoroalkyl, alkenyl, haloalkenyl, cyanoalkyl, alkylthioalkyl, haloalkoxyalkyl, trifluoromethylthio or alkoxyalkyl; one of X.sup.1 and X.sup.2 is fluorine, chlorine, or bromine and the other is fluorine, chlorine, bromine, alkyl, nitro or haloalkyl; and Z is a group selected from a variety of substituents including 2-propynyloxy as disclosed and exemplified.

  草甘膦类芳基四氮唑酮和硫酮的化学式为##STR1##，其中W是氧或硫；R是烷基，氟烷基，烯基，卤代烯基，氰基烷基，烷基硫基烷基，卤代烷氧基烷基，三氟甲基硫基或烷氧基烷基；X.sup.1和X.sup.2中的一个是氟，氯或溴，另一个是氟，氯，溴，烷基，硝基或卤代烷基；Z是从各种取代基中选择的一种基团，包括披露和举例的2-丙炔氧基。