2-氨基-4-氯-5-甲基苯酚 | 53524-27-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-氨基-4-氯-5-甲基苯酚
• 英文名称: 2-amino-4-chloro-5-methylphenol
• 英文别名: 2-amino-4-chloro-5-methyl-phenol；2-Amino-4-chlor-5-methyl-phenol；6-Chlor-4-amino-3-oxy-toluol；4-Chlor-6-amino-m-kresol
• CAS: 53524-27-9
• 化学式: C₇H₈ClNO
• mdl: MFCD09038589
• 分子量: 157.6
• InChiKey: QDGJHZNOQSIFAT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  46.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2922299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Amino-4-chloro-5-methylphenol
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: 2-Amino-4-chloro-5-methylphenol
CAS number: 53524-27-9

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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, refrigerated.
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: C7H8ClNO
Molecular weight: 157.6

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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：

  2-氨基-4-氯-5-甲基苯酚 在 乙酸酐 、 溶剂黄146 作用下， 生成 2-氨基-4,6-二氯-5-甲基苯酚盐酸盐
  参考文献：
  名称：

  Mordanting basic dyes in photography

  摘要：

  公开号：

  US02756149A1
• 作为产物：
  描述：

  4-氯-3-甲基苯酚 在 iron(III) chloride 、 hydrazine hydrate 、 硝酸 、 甲烷 作用下， 以 甲醇 、 溶剂黄146 为溶剂， 反应 16.0h， 生成 2-氨基-4-氯-5-甲基苯酚
  参考文献：
  名称：

  发现了用于治疗急性胰腺炎的强效选择性犬尿氨酸3-单加氧酶抑制剂。

  摘要：

  通过基于底物的治疗急性胰腺炎的方法，发现了一系列有效的，竞争性高且选择性强的犬尿氨酸单加氧酶抑制剂。该先导化合物在体内表现出良好的细胞效力和明确的药效学活性。

  DOI：

  10.1016/j.bmcl.2017.02.078

文献信息

• Analgesic Compounds, Compositions, and Uses Thereof
  申请人：Mannion James C.

  公开号：US20110224269A1

  公开（公告）日：2011-09-15

  The invention relates to compounds, compositions, and methods for diminishing pain in a subject in need thereof comprising administering the compounds and compositions herein described.

  这项发明涉及化合物、组合物和方法，用于减轻需要的受试者的疼痛，包括给予所述的化合物和组合物。
• [EN] 3-(5-CHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID DERIVATIVES AS KMO INHIBITORS<br/>[FR] DÉRIVÉS D'ACIDE 3-(5-CHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOÏQUE EN TANT QU'INHIBITEURS DE LA KMO
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2015091647A1

  公开（公告）日：2015-06-25

  A compound of formula (I) or a salt thereof are provided wherein R1, X and R3 are defined in the specification, useful in the treatment of disorders mediated by KMO such as acute pancreatitis, chronic kidney disease, other conditions associated with systemic inflammatory response syndrome (SIRS), Huntington's disease, Alzheimer's disease, spinocerebellar ataxias, Parkinson's disease, AIDS-dementia complex, amylotrophic lateral sclerosis (ALS), depression, schizophrenia, sepsis, cardiovascular shock, severe trauma, acute lung injury, acute respiratory distress syndrome, acute cholecystitis, severe burns, pneumonia, extensive surgical procedures, ischemic bowel, severe acute hepatic disease, severe acute hepatic encephalopathy or acute renal failure.

  提供了一种公式(I)的化合物或其盐，其中R1、X和R3如说明书中所定义，用于治疗由KMO介导的疾病，如急性胰腺炎、慢性肾病、与其他系统性炎症反应综合征(SIRS)相关的条件、亨廷顿病、阿尔茨海默病、脊髓小脑共济失调、帕金森病、艾滋病痴呆复合体、肌萎缩侧索硬化(ALS)、抑郁症、精神分裂症、败血症、心血管休克、严重创伤、急性肺损伤、急性呼吸窘迫综合征、急性胆囊炎、严重烧伤、肺炎、大手术程序、缺血性肠病、严重急性肝病、严重急性肝性脑病或急性肾衰竭。
• Discovery and SAR of PF-4693627, a potent, selective and orally bioavailable mPGES-1 inhibitor for the potential treatment of inflammation
  作者：Graciela B. Arhancet、Daniel P. Walker、Sue Metz、Yvette M. Fobian、Steven E. Heasley、Jeffrey S. Carter、John R. Springer、Darin E. Jones、Michael J. Hayes、Alexander F. Shaffer、Gina M. Jerome、Michael T. Baratta、Ben Zweifel、William M. Moore、Jaime L. Masferrer、Michael L. Vazquez

  DOI：10.1016/j.bmcl.2012.11.109

  日期：2013.2

  therapeutic target for safe and effective anti-inflammatory drugs. The discovery of a novel series of orally active, selective benzoxazole piperidinecarboxamides as mPGES-1 inhibitors is described. Structure–activity optimization of lead 5 with cyclohexyl carbinols resulted in compound 12, which showed excellent in vitro potency and selectivity against COX-2, and reasonable pharmacokinetic properties. Further

  抑制花生四烯酸/ COX途径中的末端酶m PGES-1，以调节促炎性前列腺素PGE2的产生，被认为是安全有效的消炎药的有吸引力的新治疗靶标。的一系列新的口服活性，选择性苯并恶唑piperidinecarboxamides的作为发现米PGES-1抑制剂进行说明。用环己基甲醇对铅5进行结构-活性优化，得到的化合物12具有优异的体外效价和对COX-2的选择性，并具有合理的药代动力学特性。进一步的苯并恶唑环取代基的SAR研究导致了一系列具有改善的PK特性的新型高效化合物，包括23，26和29在角叉菜胶刺激的豚鼠气袋炎症模型中有效。基于其优异的体外和体内药理学，药代动力学和安全性特征以及易于合成，化合物26（PF-4693627）已进入临床研究。
• TOPICAL ANTIFUNGAL AGENT
  申请人：Ohyama Makoto

  公开号：US20130317074A1

  公开（公告）日：2013-11-28

  An anti-fungal agent for tinea comprising as active ingredient a compound having the skeleton of 2-(1H-pyrazol-1-yl)phenol represented by the following formula (I) or (II) or a salt thereof is provided

  一种用于治疗癣的抗真菌剂，其活性成分为具有以下化学式(I)或(II)所代表的2-(1H-吡唑-1-基)酚骨架或其盐。
• PATCH FOR ANTI-DERMATOPHYTOSIS
  申请人：MEIJI SEIKA PHARMA CO., LTD.

  公开号：US20150209301A1

  公开（公告）日：2015-07-30

  A patch for nails or skin for prevention or treatment of dermatophytosis, containing a layer including a pressure sensitive adhesive layer and a compound represented by the formula: wherein R 1 represents hydrogen, C 1-16 alkyl, or trifluoromethyl; R 2 represents hydrogen, C 1-6 alkyl, halogen, —COO(C 1-6 alkyl), or (CH 2 ) 1-3 COOR; R 3 represents hydrogen, C 1-6 alkyl, amino, trifluoromethyl, or OR; R 4 represents hydroxyl; R 5 represents hydrogen, C 1-6 alkyl, hydroxyl, or halogen; R 6 represents hydrogen, C 1-6 alkyl, trifluoromethyl, halogen, amino, —NR a R b , nitro, hydroxy-C 1-6 alkyl, —CONR a R b , —COO(C 1-6 alkyl), —COOH, —(CH 2 ) 1-3 COOR, or OR a (R a and R b each represents hydrogen, C 1-6 alkyl, or C 1-6 acyl); R 7 represents hydrogen, C 1-6 alkyl, —OR, or halogen; R 8 represents hydrogen, C 1-6 alkyl, hydroxyl, amino, or nitro; and R represents hydrogen or C 1-6 alkyl; or a salt thereof.

  一种用于预防或治疗皮肤真菌病的指甲或皮肤贴片，包含一个层，其中包括一个压敏粘合剂层和一个由以下式表示的化合物： 其中R 1 代表氢、C 1-16 烷基或三氟甲基；R 2 代表氢、C 1-6 烷基、卤素、—COO(C 1-6 烷基)或(CH 2 ) 1-3 COOR；R 3 代表氢、C 1-6 烷基、氨基、三氟甲基或OR；R 4 代表羟基；R 5 代表氢、C 1-6 烷基、羟基或卤素；R 6 代表氢、C 1-6 烷基、三氟甲基、卤素、氨基、—NR a R b 、硝基、羟基-C 1-6 烷基、—CONR a R b 、—COO(C 1-6 烷基)、—COOH、—(CH 2 ) 1-3 COOR或OR a （R a 和R b 各自代表氢、C 1-6 烷基或C 1-6 酰基）；R 7 代表氢、C 1-6 烷基、—OR或卤素；R 8 代表氢、C 1-6 烷基、羟基、氨基或硝基；R代表氢或C 1-6 烷基；或其盐。