5-氯-4-甲氧基-2-甲基苯胺 | 62492-46-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 5-氯-4-甲氧基-2-甲基苯胺
• 英文名称: 5-chloro-4-methoxy-2-methylaniline
• 英文别名: 2-Amino-4-chlor-5-methoxy-toluol
• CAS: 62492-46-0
• 化学式: C₈H₁₀ClNO
• 分子量: 171.626
• InChiKey: YFEWGFONNOYUBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  35.2
• 氢给体数：
  1
• 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: 5-Chloro-4-methoxy-2-methylaniline
Synonyms: 4-Amino-2-chloro-5-methylanisole

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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: 5-Chloro-4-methoxy-2-methylaniline
CAS number: 62492-46-0

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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: C8H10ClNO
Molecular weight: 171.6

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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：

  5-氯-4-甲氧基-2-甲基苯胺 在 四(三苯基膦)钯 、 2-溴-1,3,5-三甲基苯 、 仲丁基锂 、 sodium hydride 、 potassium carbonate 、 三氟乙酸 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 、 环己烷 、 N,N-二甲基甲酰胺 、 paraffin oil 为溶剂， 反应 46.5h， 生成 methyl 6-[2-(butan-2-yl)-6-chloro-5-methoxyindol-1-ylmethyl]pyridine-2-carboxylate
  参考文献：
  名称：

  EP2669271

  摘要：

  公开号：
• 作为产物：
  描述：

  2-氟-4-甲基苯胺 在 盐酸 、 硫酸 、 硝酸 、 sodium nitrite 作用下， 反应 16.33h， 生成 5-氯-4-甲氧基-2-甲基苯胺
  参考文献：
  名称：

  Use of a Modified Leimgruber–Batcho Reaction to Prepare 6‐Chloro‐5‐fluoroindole

  摘要：

  An efficient synthesis of the title indole, the heterocyclic core of the standard 5-HT2C receptor agonist Ro 60-0175, via a modified Leimgruber-Batcho indole synthesis is presented. The process can be used to make > 100 g quantities of the target indole.

  DOI：

  10.1081/scc-120038513

文献信息

• INDOLE DERIVATIVE AND PHARMACOLOGICALLY ACCEPTABLE SALT THEREOF
  申请人：Tatani Kazuya

  公开号：US20130317065A1

  公开（公告）日：2013-11-28

  The present invention provides a compound represented by the general formula (I) of the present invention, which has EP 1 receptor antagonism: wherein A represents a benzene ring, a pyridine ring, or the like; Y 1 represents a C 1-6 alkylene group or the like; Y 2 represents a single bond or the like; Z represents —C(═O)—NHSO 2 R 6 , an acidic 5-membered hetero ring group, or the like; R 1 represents a hydrogen atom or the like; R 2 represents a phenyl group, a 5-membered aromatic heterocyclic group, or the like; R 3 represents a halogen atom, a C 1-6 alkoxy group, or the like; R 4 represents a hydrogen atom, a halogen atom, or the like; R 5 represents a hydrogen atom or the like; and R 6 represents a C 1-6 alkyl group or the like], or a pharmaceutically acceptable salt thereof. Furthermore, the compound (I) of the present invention can be used as an agent for treating or preventing LUTS, in particular, various symptoms of OABs.

  本发明提供了一种化合物，其表示为本发明的一般式（I），具有EP1受体拮抗作用：其中A代表苯环、吡啶环或类似物；Y1代表C1-6烷基或类似物；Y2代表单键或类似物；Z代表—C(═O)—NHSO2R6、酸性5-成员杂环基团或类似物；R1代表氢原子或类似物；R2代表苯基、5-成员芳香杂环基团或类似物；R3代表卤原子、C1-6烷氧基或类似物；R4代表氢原子、卤原子或类似物；R5代表氢原子或类似物；R6代表C1-6烷基或类似物，或其药学上可接受的盐。此外，本发明的化合物（I）可用作治疗或预防LUTS的药剂，特别是OABs的各种症状。
• Stereoselectivein-vitro aromatic-ring oxygenations of chiral 1,4-benzodiazepin-2-ones
  作者：Dragutin Kolbah、Nikola Bla?evi?、Mohammad Hannoun、Franjo Kajfe?、Tomislav Kova?、Slobodan Rendi?、Vitomir ?unji?

  DOI：10.1002/hlca.19770600134

  日期：1977.1.26

  Biological N(1)-demethylation and C(3)-hydroxylation of two enantiomeric 1,4-benzodiazepin-2-ones 1 and 2 (cf. scheme 2) were found to be nonstereoselective. Aromatic-ring hydroxylation, however, took place in the (S)-series only, leading to 3′- and 4′-hydroxylated, N(1)-demethylated, metabolites (54 and 56, cf. scheme 5: these structures were unambiguously confirmed by comparing their UV., CD., and

  生物N（1）和-demethylation C（3）的两种对映体的1,4-苯并二氮杂-2-酮羟基化1和2（参见方案2）被发现是nonstereoselective。但是，芳香环羟基化仅在（S）系列中发生，导致3'-和4'-羟基化，N（1）-去甲基化的代谢产物（54和56，参见方案5：这些结构是通过比较它们的UV，CD和质谱图与真实样品的光谱图明确地确认）。从理论上讲，可以通过包括NIH位移在内的机理将几种化合物设想为1和2的芳香族A环中的羟基化产物。方案3）是合成的，但尚未从体外孵育混合物中分离出这些化合物。
• Indole derivative, and pharmacologically acceptable salt thereof
  申请人：Tatani Kazuya

  公开号：US08796247B2

  公开（公告）日：2014-08-05

  The present invention provides a compound represented by the general formula (I) of the present invention, which has EP1 receptor antagonism: wherein A represents a pyridine ring, a furan ring, or the like; Y1 represents a C1-6 alkylene group; Y2 represents a single bond or the like; R1 represents —C(═O)—NH—SO2R6, an acidic 5-membered hetero ring group, or the like; R2 represents an optionally substituted phenyl group, an optionally substituted 5-membered aromatic heterocyclic group, or the like; R3 represents a halogen atom, a C1-6 alkoxy group, or the like; R4 represents a hydrogen atom, a halogen atom, or the like; R5 represents a hydrogen atom or the like; and R6 represents a C1-6 alkyl group or the like], and a pharmaceutically acceptable salt thereof. Furthermore, the compound (I) of the present invention can be used as an agent for treating or preventing LUTS, in particular, various symptoms of OABs.

  本发明提供了一种由本发明的通式（I）表示的化合物，具有EP1受体拮抗作用：其中A表示吡啶环、呋喃环或类似物；Y1表示C1-6烷基链；Y2表示单键或类似物；R1表示-C（═O）-NH-SO2R6、酸性5元杂环基团或类似物；R2表示可选取代的苯基、可选取代的5元芳香杂环基团或类似物；R3表示卤素原子、C1-6烷氧基或类似物；R4表示氢原子、卤素原子或类似物；R5表示氢原子或类似物；R6表示C1-6烷基或类似物]，以及其药学上可接受的盐。此外，本发明的化合物（I）可用作治疗或预防LUTS的药剂，特别是OAB的各种症状的药剂。
• Indole derivative and pharmacologically acceptable salt thereof
  申请人：Tatani Kazuya

  公开号：US08815903B2

  公开（公告）日：2014-08-26

  The present invention provides a compound represented by the general formula (I) of the present invention, which has EP1 receptor antagonism: wherein A represents a benzene ring, a pyridine ring, or the like; Y1 represents a C1-6 alkylene group or the like; Y2 represents a single bond or the like; Z represents —C(═O)—NHSO2R6, an acidic 5-membered hetero ring group, or the like; R1 represents a hydrogen atom or the like; R2 represents a phenyl group, a 5-membered aromatic heterocyclic group, or the like; R3 represents a halogen atom, a C1-6 alkoxy group, or the like; R4 represents a hydrogen atom, a halogen atom, or the like; R5 represents a hydrogen atom or the like; and R6 represents a C1-6 alkyl group or the like], or a pharmaceutically acceptable salt thereof. Furthermore, the compound (I) of the present invention can be used as an agent for treating or preventing LUTS, in particular, various symptoms of OABs.

  本发明提供了一种由本发明的通式（I）所表示的化合物，其具有EP1受体拮抗作用：其中A代表苯环，吡啶环或类似物；Y1代表C1-6烷基或类似物；Y2代表单键或类似物；Z代表-C（═O）-NHSO2R6，酸性5-成员杂环基团或类似物；R1代表氢原子或类似物；R2代表苯基，5-成员芳香杂环基团或类似物；R3代表卤原子，C1-6烷氧基或类似物；R4代表氢原子，卤原子或类似物；R5代表氢原子或类似物；R6代表C1-6烷基或类似物]，或其药学上可接受的盐。此外，本发明的化合物（I）可用作治疗或预防下尿路症状（LUTS），特别是OAB的各种症状的药剂。
• INDOLE DERIVATIVE, AND PHARMACOLOGICALLY ACCEPTABLE SALT THEREOF
  申请人：Tatani Kazuya

  公开号：US20140018335A1

  公开（公告）日：2014-01-16

  The present invention provides a compound represented by the general formula (I) of the present invention, which has EP 1 receptor antagonism: wherein A represents a pyridine ring, a furan ring, or the like; Y 1 represents a C 1-6 alkylene group; Y 2 represents a single bond or the like; R 1 represents —C(═O)—NH—SO 2 R 6 , an acidic 5-membered hetero ring group, or the like; R 2 represents an optionally substituted phenyl group, an optionally substituted 5-membered aromatic heterocyclic group, or the like; R 3 represents a halogen atom, a C 1-6 alkoxy group, or the like; R 4 represents a hydrogen atom, a halogen atom, or the like; R 5 represents a hydrogen atom or the like; and R 6 represents a C 1-6 alkyl group or the like], and a pharmaceutically acceptable salt thereof. Furthermore, the compound (I) of the present invention can be used as an agent for treating or preventing LUTS, in particular, various symptoms of OABs.

  本发明提供了一种由本发明的一般式(I)表示的化合物，该化合物具有EP1受体拮抗作用：其中A代表吡啶环、呋喃环或类似物；Y1代表C1-6烷基链；Y2代表单键或类似物；R1代表—C(═O)—NH—SO2R6、酸性5元杂环基团或类似物；R2代表可选取代的苯基团、可选取代的5元杂环芳香基团或类似物；R3代表卤素原子、C1-6烷氧基团或类似物；R4代表氢原子、卤素原子或类似物；R5代表氢原子或类似物；R6代表C1-6烷基或类似物]及其药学上可接受的盐。此外，本发明的化合物(I)可用作治疗或预防LUTS的药剂，特别是OAB的各种症状的药剂。