1-异吲哚啉羧酸盐酸盐(1:1) | 96016-96-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-异吲哚啉羧酸盐酸盐(1:1)
• 中文别名: 2,3-二氢-1H-异吲哚-1-甲酸盐酸盐
• 英文名称: 1,3-Dihydro-2H-isoindole-1-carboxylic Acid Hydrochloride
• 英文别名: isoindoline-1-carboxylic acid hydrochloride；1,3-dihydro-2H-isoindole-1-carboxylic acid, hydrochloride；1,3-dihydro-2H-isoindole-1-carboxylic acid,hydrochloride；2,3-Dihydro-1H-isoindole-1-carboxylic acid hydrochloride；2,3-dihydro-1H-isoindole-1-carboxylic acid;hydrochloride
• CAS: 96016-96-5
• 化学式: C₉H₉NO₂*ClH
• mdl: MFCD11506100
• 分子量: 199.637
• InChiKey: KPMLOVZNYPOQII-UHFFFAOYSA-N

物化性质

• 熔点：
  214-280.66 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -1.48
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  49.3
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H317

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,3-dihydro-1H-isoindole-1-carboxylic acid hydrochloride
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: 2,3-dihydro-1H-isoindole-1-carboxylic acid hydrochloride
CAS number: 96016-96-5

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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: 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：

  1-异吲哚啉羧酸盐酸盐(1:1) 在 4-二甲氨基吡啶 、 氯化亚砜 、 三氟乙酸 作用下， 以 乙醚 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 2-(isoindolin-1-yl)propan-2-ol
  参考文献：
  名称：

  通过顺序氮丙啶环形成/打开将异吲哚啉立体定向扩环骨架重排为四氢异喹啉

  摘要：

  DOI：

  10.3987/com-18-s(f)98
• 作为产物：
  描述：

  tert-butyl 1-oxoisoindoline-2-carboxylate 在 盐酸 、 三氟化硼乙醚 、 水 、 4-甲基苯磺酸吡啶 、 二异丁基氢化铝 、 溶剂黄146 、 sodium hydroxide 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 80.0h， 生成 1-异吲哚啉羧酸盐酸盐(1:1)
  参考文献：
  名称：

  1,3-二氢-2 H-异吲哚-1-羧酸甲酯的动态动力学拆分：异吲哚啉氨基甲酸酯的不对称转化。

  摘要：

  异吲哚啉氨基甲酸酯的不对称合成已通过酶介导的动态动力学拆分过程成功完成，不需要金属或酸碱催化剂进行底物消旋。当将假单胞菌洋葱脂肪酶（PSL）用作生物催化剂时，以高收率和优异的立体选择性获得旋光性氨基甲酸酯，其中碳酸二烯丙基酯或碳酸二苄酯都是烷氧基羰基化反应中的合适试剂。

  DOI：

  10.1021/ol300250h

文献信息

• N-arylsulfonyl aryl aza-bicyclic derivatives as potent cell adhesion inhibitors
  申请人：——

  公开号：US20020193399A1

  公开（公告）日：2002-12-19

  Compounds of Formula I are antagonists of VLA-4 and/or alpha4/beta7, and as such are useful in the inhibition or prevention of cell adhesion and cell-adhesion mediated pathologies. These compounds may be formulated into pharmaceutical compositions and are suitable for use in the treatment of AIDS-related dementia, allergic conjunctivitis, allergic rhinitis, Alzheimer's disease, asthma, atherosclerosis, autologous bone marrow transplantation, certain types of toxic and immune-based nephritis, contact dermal hypersensitivity, inflammatory bowel disease including ulcerative colitis and Crohn's disease, inflammatory lung diseases, inflammatory sequelae of viral infections, meningitis, multiple sclerosis, multiple myeloma, myocarditis, organ transplantation, psoriasis, pulmonary fibrosis, restenosis, retinitis, rheumatoid arthritis, septic arthritis, stroke, tumor metastasis, uveititis, and type I diabetes.

  化合物I的拮抗剂是VLA-4和/或alpha4/beta7，因此在抑制或预防细胞粘附和细胞粘附介导的病理过程中是有用的。这些化合物可以制成药物组合物，适用于治疗艾滋病相关痴呆、过敏性结膜炎、过敏性鼻炎、阿尔茨海默病、哮喘、动脉粥样硬化、自体骨髓移植、某些类型的毒性和免疫性肾炎、接触性皮肤过敏、炎症性肠病包括溃疡性结肠炎和克罗恩病、炎症性肺部疾病、病毒感染的炎症后遗症、脑膜炎、多发性硬化症、多发性骨髓瘤、心肌炎、器官移植、银屑病、肺纤维化、再狭窄、视网膜炎、类风湿性关节炎、脓毒性关节炎、中风、肿瘤转移、葡萄膜炎和I型糖尿病。
• Dynamic Kinetic Resolution of 1,3-Dihydro-2<i>H</i>-isoindole-1-carboxylic Acid Methyl Ester: Asymmetric Transformations toward Isoindoline Carbamates
  作者：Roberto Morán-Ramallal、Vicente Gotor-Fernández、Pedro Laborda、Francisco J. Sayago、Carlos Cativiela、Vicente Gotor

  DOI：10.1021/ol300250h

  日期：2012.4.6

  Asymmetric syntheses of isoindoline carbamates have been successfully achieved through enzyme-mediated dynamic kinetic resolution processes and without requirement of metal or acid–base catalyst for the substrate racemization. Optically active carbamates were obtained in good yields and an excellent degree of stereoselectivity when Pseudomonas cepacia lipase (PSL) was used as biocatalyst, with diallyl

  异吲哚啉氨基甲酸酯的不对称合成已通过酶介导的动态动力学拆分过程成功完成，不需要金属或酸碱催化剂进行底物消旋。当将假单胞菌洋葱脂肪酶（PSL）用作生物催化剂时，以高收率和优异的立体选择性获得旋光性氨基甲酸酯，其中碳酸二烯丙基酯或碳酸二苄酯都是烷氧基羰基化反应中的合适试剂。
• BICYCLIC AZA COMPOUNDS AS MUSCARINIC RECEPTOR AGONISTS
  申请人：Heptares Therapeutics Limited

  公开号：EP3406609A1

  公开（公告）日：2018-11-28

  This invention relates to compounds that are agonists of the muscarinic M1 receptor and/or M4 receptor and which are useful in the treatment of muscarinic M1/M4 receptor mediated diseases. Also provided are pharmaceutical compositions containing the compounds and the therapeutic uses of the compounds. Compounds include those according to formula 1b or a salt thereof, wherein Q, R3 and R4 are as defined herein.

  本发明涉及的化合物是毒蕈碱 M1 受体和/或 M4 受体的激动剂，可用于治疗毒蕈碱 M1/M4 受体介导的疾病。本发明还提供了含有这些化合物的药物组合物以及这些化合物的治疗用途。化合物包括符合式 1b 的化合物 或其盐，其中 Q、R3 和 R4 如本文所定义。
• Bicyclic aza compounds as muscarinic M1 receptor and/or M4 receptor agonists
  申请人：Heptares Therapeutics Limited

  公开号：US10196380B2

  公开（公告）日：2019-02-05

  This invention relates to compounds that are agonists of the muscarinic M1 receptor and/or M4 receptor and which are useful in the treatment of muscarinic M1/M4 receptor mediated diseases. Also provided are pharmaceutical compositions containing the compounds and the therapeutic uses of the compounds. Compounds include those according to formula 1, or a salt thereof, wherein Q, R1, R2, R3 and R4 are as defined herein.

  本发明涉及的化合物是毒蕈碱 M1 受体和/或 M4 受体的激动剂，可用于治疗毒蕈碱 M1/M4 受体介导的疾病。本发明还提供了含有这些化合物的药物组合物以及这些化合物的治疗用途。化合物包括根据式 1 的化合物或其盐，其中 Q、R1、R2、R3 和 R4 如本文所定义。
• Bicyclic aza compounds as muscarnic M1 receptor and/or M4 receptor antagonists
  申请人：Heptares Therapeutics Limited

  公开号：US10385039B2

  公开（公告）日：2019-08-20

  This invention relates to compounds that are agonists of the muscarinic M1 receptor and/or M4 receptor and which are useful in the treatment of muscarinic M1/M4 receptor mediated diseases. Also provided are pharmaceutical compositions containing the compounds and the therapeutic uses of the compounds. Compounds include those according to formula 1, or a salt thereof wherein Q, R1, R2, R3 and R4 are as defined herein.

  本发明涉及的化合物是毒蕈碱 M1 受体和/或 M4 受体的激动剂，可用于治疗毒蕈碱 M1/M4 受体介导的疾病。本发明还提供了含有这些化合物的药物组合物以及这些化合物的治疗用途。化合物包括根据式 1 的化合物或其盐，其中 Q、R1、R2、R3 和 R4 如本文所定义。