2,3-二氢-1H-异吲哚-1-羧酸 | 66938-02-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2,3-二氢-1H-异吲哚-1-羧酸
• 英文名称: isoindoline-1-carboxylic acid
• 英文别名: L-1,3-dihydro-isoindol-1-carboxylic acid；2,3-dihydro-1H-isoindol-2-ium-1-carboxylate
• CAS: 66938-02-1
• 化学式: C₉H₉NO₂
• 分子量: 163.176
• InChiKey: OFKFBEJYOHXPIA-UHFFFAOYSA-N

物化性质

• 沸点：
  347.2±42.0 °C(Predicted)
• 密度：
  1.286±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.6
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 储存条件：
  室温下避光保存，并应干燥密封。

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
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 2,3-Dihydro-1h-isoindole-1-carboxylic acid
CAS number: 66938-02-1

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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.
Storage: Store in closed vessels.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H9NO2
Molecular weight: 163.2

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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

反应信息

• 作为反应物：
  描述：

  3-(3-(4-chloro-5-fluoropyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazol-5-yl)isoxazole 、 2,3-二氢-1H-异吲哚-1-羧酸 在 三乙胺 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 1.5h， 以54%的产率得到2-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-dihydroisoindole-1-carboxylic acid
  参考文献：
  名称：

  [EN] SGC STIMULATORS
  [FR] STIMULATEURS DE SGC

  摘要：

  公开号：

  WO2014144100A3
• 作为产物：
  描述：

  聚合甲醛 、 2-氨基-2-苯基乙酸 在 盐酸 作用下， 以 水 为溶剂， 反应 4.0h， 以87%的产率得到2,3-二氢-1H-异吲哚-1-羧酸
  参考文献：
  名称：

  多构型异吲哚啉-1-羧酸类氨基酸化合物的合成方法

  摘要：

  本发明涉及一种多构型异吲哚啉‑1‑羧酸类氨基酸化合物的合成方法，所述合成方法包括酸性条件下，使式I所示化合物和甲醛进行反应制得式II所示化合物所述R为H、烷基、烷氧基、卤素、三氟甲基中的一种。本发明合成方法以多构型的2‑氨基‑2‑苯乙酸或苯环单取代的2‑氨基‑2‑苯乙酸为起始原料，在酸性条件下，与甲醛反应制得产物多构型异吲哚啉‑1‑羧酸类氨基酸化合物，一步反应，相比现有的合成方法，操作步骤简单，且反应不需高于100℃的高温，反应温度温和，能耗低，产物的收率高达82％以上。

  公开号：

  CN111718290B

文献信息

• Modulators of Cystic Fibrosis Transmembrane Conductance Regulator
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：US20160095858A1

  公开（公告）日：2016-04-07

  The present invention features a compound of formula I: or a pharmaceutically acceptable salt thereof, where R 1 , R 2 , R 3 , W, X, Y, Z, n, o, p, and q are defined herein, for the treatment of CFTR mediated diseases, such as cystic fibrosis. The present invention also features pharmaceutical compositions, method of treating, and kits thereof.

  本发明涉及一种具有以下化学式I的化合物： 或其药用可接受的盐，其中R 1 ，R 2 ，R 3 ，W，X，Y，Z，n，o，p和q在此处定义，用于治疗CFTR介导的疾病，如囊性纤维化。本发明还涉及药物组合物、治疗方法和相关工具包。
• [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] HETEROCYCLIC COMPOUND<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE
  申请人：TAKEDA PHARMACEUTICALS CO

  公开号：WO2019027054A1

  公开（公告）日：2019-02-07

  The present invention provides a heterocyclic compound having a HDAC inhibitory action, and useful for the treatment of central nervous system diseases including neurodegenerative disease, and the like, and a medicament comprising the compound. The present invention relates to a compound represented by the formula (I) wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有HDAC抑制作用的杂环化合物，用于治疗包括神经退行性疾病在内的中枢神经系统疾病，以及包含该化合物的药物。本发明涉及一种由式(I)表示的化合物，其中每个符号如规范中定义的，或其盐。
• 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。
• [EN] MODULATORS OF REV-ERB<br/>[FR] MODULATEURS DE REV-ERB
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2015103527A1

  公开（公告）日：2015-07-09

  The subject matter herein concerns the identification and development of potent synthetic REV-ERB ligands, such as in vivo agonists and antagonists. These compounds allow for characterization of the effects of modulation of this receptor in vivo specifically on circadian behavior and metabolism, and have suitable characteristics for development of medicinal compounds useful for treatment of malconditions such as diabetes, obesity, atherosclerosis, dyslipidemia, a circadian rhythm disorder, coronary artery disease, bipolar disorder, depression, cancer, a sleep disorder, an anxiety disorder, an addiction disorder, a bone-related disorder such osteoporosis, a skeletal muscle disease, e.g., with compromised exercise capacity, or an autoimmune disorder such as psoriasis, multiple sclerosis, inflammatory bowel disease, and others.

  本文涉及识别和开发强效合成REV-ERB配体，例如体内激动剂和拮抗剂。这些化合物可用于特定在体内对昼夜节律行为和新陈代谢的调节效果进行表征，并具有适合开发用于治疗糖尿病、肥胖症、动脉粥样硬化、血脂异常、昼夜节律紊乱、冠状动脉疾病、躁郁症、抑郁症、癌症、睡眠障碍、焦虑障碍、成瘾障碍、骨相关疾病如骨质疏松症、骨骼肌肉疾病（例如，运动能力受损）、自身免疫性疾病如牛皮癣、多发性硬化、炎症性肠病等疾病的药用化合物的特性。