异二氢吲哚-5-甲酸甲酯 | 742666-57-5

• 物质功能分类: 医药中间体 - 杂环化合物 - 吲哚类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 中文名称: 异二氢吲哚-5-甲酸甲酯
• 中文别名: 2,3-二氢-1H-异吲哚-5-羧酸甲酯
• 英文名称: methyl isoindoline-5-carboxylate
• 英文别名: methyl 2,3-dihydro-1H-isoindole-5-carboxylate
• CAS: 742666-57-5
• 化学式: C₁₀H₁₁NO₂
• mdl: MFCD08234861
• 分子量: 177.203
• InChiKey: RSBKALMWYNRSJK-UHFFFAOYSA-N

物化性质

• 沸点：
  303.3±42.0 °C(Predicted)
• 密度：
  1.162

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 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：
  38.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl isoindoline-5-carboxylate
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: Methyl isoindoline-5-carboxylate
CAS number: 742666-57-5

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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: C10H11NO2
Molecular weight: 177.2

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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

制备方法与用途

应用

异二氢吲哚-5-甲酸甲酯可用作有机合成中间体和医药中间体，在实验室研发及化工生产中广泛使用。

反应信息

• 作为反应物：
  描述：

  异二氢吲哚-5-甲酸甲酯 在 N-甲基吗啉 、 甲醇 、 lithium hydroxide 、 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 2-[5-Chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-5-carboxylic acid
  参考文献：
  名称：

  WO2006/117669

  摘要：

  公开号：
• 作为产物：
  描述：

  N-(叔丁氧羰基)-5-(甲氧羰基)异吲哚啉 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 异二氢吲哚-5-甲酸甲酯
  参考文献：
  名称：

  [EN] MACROCYCLIC CARBOXYLIC ACIDS AND ACYLSULFONAMIDES AS INHIBITORS OF HCV REPLICATION
  [FR] ACYLSULFONAMIDES ET ACIDES CARBOXYLIQUES MACROCYCLIQUES UTILISES EN TANT QU'INHIBITEURS DE LA REPLICATION DU VIRUS DE L'HEPATITE C

  摘要：

  公开号：

  WO2005037214A3

文献信息

• Macrocyclic compounds as inhibitors of viral replication
  申请人：Blatt M. Lawrence

  公开号：US20050267018A1

  公开（公告）日：2005-12-01

  The embodiments provide compounds of the general formulas I-XIX, as well as compositions, including pharmaceutical compositions, comprising a subject compound. The embodiments further provide treatment methods, including methods of treating flaviviral infection, including hepatitis C virus infection and methods of treating liver fibrosis, the methods generally involving administering to an individual in need thereof an effective amount of a subject compound or composition.

  该实施例提供了一般式I-XIX的化合物，以及包括药物组合在内的组合物，其中包括一种主体化合物。该实施例还提供了治疗方法，包括治疗黄病毒感染的方法，包括丙型肝炎病毒感染的方法和治疗肝纤维化的方法，这些方法通常涉及向需要的个体施用一种主体化合物或组合物的有效量。
• Arylpiperazine Derivatives and their Use as Selective Dopamine D3 Receptor Ligands
  申请人：Capet Marc

  公开号：US20080214542A1

  公开（公告）日：2008-09-04

  The invention concerns compounds of general formula (I), a method for preparing same, as well as their use as therapeutic agent.

  这项发明涉及一般式（I）的化合物，以及制备这些化合物的方法，以及它们作为治疗剂的用途。
• SUBSTITUTED PYRROLIDINE AMIDES, THE PRODUCTION THEREOF, AND THE USE THEREOF AS MEDICATIONS
  申请人：Gerlach Kai

  公开号：US20100099664A1

  公开（公告）日：2010-04-22

  The object of the present invention is novel substituted pyrrolidine amides of the general formula (I) in which D, L. E, G, J, M, L 1 , L 2 , R 4 , and R 5 are defined as in the specification, the tautomers, enantiomers, diastereomers, mixtures, and salts thereof, particularly physiologically tolerated salts with inorganic or organic acids or bases having valuable properties.

  本发明的对象是新颖的取代吡咯烷酰胺，其具有通式(I)，其中D、L、E、G、J、M、L1、L2、R4和R5如说明书所述定义，包括其互变异构体、对映异构体、非对映异构体、混合物以及盐，特别是具有宝贵性质的与无机或有机酸或碱的生理耐受盐。
• PHARMACEUTICAL COMPOUNDS
  申请人：Congreve Miles Stuart

  公开号：US20100152184A1

  公开（公告）日：2010-06-17

  The invention provides a compound for use in medicine, the compound being a compound of the formula (VI 0 ) or a salt, solvate, tautomer or N-oxide thereof: wherein the bicyclic group: is selected from the structures C1, C5 and C6: wherein n is 0, 1, 2 or 3; R 1 is hydrogen, hydroxy, or O—R z ; R 2a is hydroxy, methoxy or O—R z ; provided that at least one of R 1 and R 2a is O—R z ; R z is L p -R p1 ; SO 3 H; a glucuronide residue; a mono-, di- or tripeptide residue; or L p is a bond, C═O, (C═O)O, (C═O)NR p1 or S(O) x NR p1 ; x is 1 or 2; R p1 is hydrogen or a an optionally substituted C 1-25 hydrocarbyl group containing 0, 1 or 2 carbocyclic rings and 0, 1, 2, 3, 4, 5 or 6 carbon-carbon multiple bonds, provided that R p1 is not hydrogen when L p is a bond, C═O or (C═O)O; and provided also that O—R z does not contain an O—O moiety; and excluding compounds wherein R 1 is hydroxy and R 2a is methoxy; R p2 and R p3 are the same or different and each is a group R p1 ; and R 3 , R 4a , R 8 and R 10 are defined in the claims. The compounds of formula (VI 0 ) are pro-drugs of parent compounds wherein R 1 and/or R 2a are hydroxy, wherein the parent compounds have Hsp90 inhibiting activity.

  本发明提供了一种用于药物中的化合物，该化合物是式(VI0)的化合物或其盐、溶剂化物、互变异构体或N-氧化物：其中双环基团：选自结构C1、C5和C6：其中n为0、1、2或3；R1为氢、羟基或O—Rz；R2a为羟基、甲氧基或O—Rz；条件是R1和R2a中至少一个是O—Rz；Rz为Lp-Rp1；SO3H；一个葡萄糖苷酸残基；一个单、二或三肽残基；或Lp为键、C═O、(C═O)O、(C═O)NRp1或S(O)xNRp1；x为1或2；Rp1为氢或一个可选地取代的含0、1或2个碳环和0、1、2、3、4、5或6个碳-碳多重键的C1-25烃基团，条件是当Lp为键、C═O或(C═O)O时，Rp1不是氢；并且还条件是O—Rz不包含O—O部分；并排除R1为羟基且R2a为甲氧基的化合物；Rp2和Rp3相同或不同，且各自为Rp1基团；R3、R4a、R8和R10如权利要求中定义。式(VI0)的化合物是其中R1和/或R2a为羟基的母化合物的前药，其中母化合物具有Hsp90抑制活性。
• [EN] APOPTOSIS SIGNAL-REGULATING KINASE 1 INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE KINASE 1 DE RÉGULATION DU SIGNAL APOPTOTIQUE, ET LEURS MÉTHODES D'UTILISATION
  申请人：ENANTA PHARM INC

  公开号：WO2018218051A1

  公开（公告）日：2018-11-29

  The present invention discloses compounds of Formula (I), and pharmaceutically acceptable salts and esters thereof: which inhibit the Apoptosis signal-regulating kinase 1 (ASK-1), which associated with autoimmune disorders, neurodegenerative disorders, inflammatory diseases, chronic kidney disease, cardiovascular disease. The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from ASK-1 related disease. The invention also relates to methods of treating an ASK-1 related disease in a subject by administering a pharmaceutical composition comprising the compounds of the present invention. The present invention specifically relates to methods of treating ASK-1 associated with hepatic steatosis, including non-alcoholic fatty liver disease (NAFLD) and non-alcohol steatohepatitis disease (NASH).

  本发明公开了化合物的结构式（I），以及其药学上可接受的盐和酯：这些化合物抑制凋亡信号调节激酶1（ASK-1），与自身免疫性疾病、神经退行性疾病、炎症性疾病、慢性肾脏疾病、心血管疾病相关。本发明还涉及包括上述化合物的药物组合物，用于治疗患有ASK-1相关疾病的受试者。该发明还涉及通过给予包含本发明化合物的药物组合物来治疗受试者的ASK-1相关疾病的方法。本发明具体涉及治疗与肝脂肪变性相关的ASK-1的方法，包括非酒精性脂肪肝病（NAFLD）和非酒精性脂肪性肝炎病（NASH）。