(R,S)-Boc-1,3-二氢-2H-异吲哚羧酸 | 221352-46-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: (R,S)-Boc-1,3-二氢-2H-异吲哚羧酸
• 中文别名: (R,S)-BOC-1,3-二氢-2H-异吲哚羧酸；1,3-二氢-2H-异吲哚-1,2-二甲酸-2-叔丁酯；1,3-二氢异吲哚-1,2-二羧酸-2-叔丁酯；(R,S)-BOC-1,3-二羟基-2H-异吲哚甲酸
• 英文名称: 2-(tert-butoxycarbonyl)isoindoline-1-carboxylic acid
• 英文别名: 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
• CAS: 221352-46-1
• 化学式: C₁₄H₁₇NO₄
• 分子量: 263.293
• InChiKey: BBMCBMREDOQCDU-UHFFFAOYSA-N

物化性质

• 沸点：
  419.9±45.0 °C(Predicted)
• 密度：
  1.259±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  66.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存储条件：2-8°C，干燥密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (R,S)-Boc-1,3-dihydro-2h-isoindole carboxylic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H410: Very toxic to aquatic life with long lasting effects
P273: Avoid release to the environment

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Section 3. Composition/information on ingredients.
Ingredient name: (R,S)-Boc-1,3-dihydro-2h-isoindole carboxylic acid
CAS number: 221352-46-1

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C14H17NO4
Molecular weight: 263.3

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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

反应信息

• 作为反应物：
  描述：

  (R,S)-Boc-1,3-二氢-2H-异吲哚羧酸 在 盐酸 、 水 、 溶剂黄146 作用下， 反应 72.0h， 以927 mg的产率得到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
• 作为产物：
  描述：

  tert-butyl (+/-)-1-methoxy-1,3-dihydro-2H-isoindole-2-carboxylate 在 三氟化硼乙醚 、 水 、 sodium hydroxide 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 (R,S)-Boc-1,3-二氢-2H-异吲哚羧酸
  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

• Hepatitis C Virus Inhibitors
  申请人：Belema Makonen

  公开号：US20100080772A1

  公开（公告）日：2010-04-01

  The present disclosure relates to compounds, compositions and methods for the treatment of hepatitis C virus (HCV) infection. Also disclosed are pharmaceutical compositions containing such compounds and methods for using these compounds in the treatment of HCV infection.

  本公开涉及化合物、组合物和治疗丙型肝炎病毒（HCV）感染的方法。还公开了含有这些化合物的药物组合物以及使用这些化合物治疗HCV感染的方法。
• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2011059850A1

  公开（公告）日：2011-05-19

  The present disclosure relates to methods for making compounds useful in the treatment of Hepatitis C virus (HCV) infection.

  本公开涉及制备用于治疗丙型肝炎病毒（HCV）感染的化合物的方法。
• [EN] KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME<br/>[FR] INHIBITEURS DE KINASES ET PROCÉDÉ DE TRAITEMENT DU CANCER UTILISANT CEUX-CI
  申请人：UNIV HEALTH NETWORK

  公开号：WO2011123937A1

  公开（公告）日：2011-10-13

  The present teachings provide a compound represented by Strutural Formula (I): or a pharmaceutically acceptable salt thereof. Also described are a pharmaceutical composition and method of use thereof.

  本教学提供了一种由结构式(I)表示的化合物，或其药用可接受的盐。还描述了一种药物组合物及其使用方法。
• PYRIDAZINONES AS PARP7 INHIBITORS
  申请人：Ribon Therapeutics Inc.

  公开号：US20190330194A1

  公开（公告）日：2019-10-31

  The present invention relates to pyridazinones and related compounds which are inhibitors of PARP7 and are useful in the treatment of cancer.

  本发明涉及吡啶并嗪酮和相关化合物，它们是PARP7的抑制剂，并且在癌症治疗中很有用。
• MONOAMIDE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Knust Henner

  公开号：US20090036422A1

  公开（公告）日：2009-02-05

  The present invention relates to compounds of formula wherein Ar, R 1 , R 2 , R 3 , R 4 , R 5 , n, o, and p are as defined herein or to pharmaceutically suitable acid addition salts, optically pure enantiomers, racemates or diastereomeric mixtures thereof. The compounds of formula I can be used for the treatment of sleep disorders, such as sleep apnea, narcolepsy, insomnia, parasomnia, jet lag syndrome, circadian rhythms disorder or sleep disorders associated with neurological diseases.

  本发明涉及以下式的化合物 其中 Ar，R 1 ，R 2 ，R 3 ，R 4 ，R 5 ，n，o和p如本文所定义 或其药用合适的酸盐、光学纯对映体、拉氏体或二对映异构体混合物。式I的化合物可用于治疗睡眠障碍，如睡眠呼吸暂停症、嗜睡症、失眠、睡眠障碍、时差综合征、昼夜节律紊乱或与神经系统疾病相关的睡眠障碍。