5-氟-1H-吡咯并[2,3-b]吡啶-3-甲醛 | 1171920-17-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 中文名称: 5-氟-1H-吡咯并[2,3-b]吡啶-3-甲醛
• 英文名称: 5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• CAS: 1171920-17-4
• 化学式: C₈H₅FN₂O
• mdl: MFCD12922779
• 分子量: 164.139
• InChiKey: RPBDGPLCGCJDOM-UHFFFAOYSA-N

物化性质

• 沸点：
  292.5±40.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  45.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• WGK Germany：
  3
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Fluoro-1h-pyrrolo[2,3-b]pyridine-3-carbaldehyde
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: 5-Fluoro-1h-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CAS number: 1171920-17-4

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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: C8H5FN2O
Molecular weight: 164.1

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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 fluoride.

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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-氟-1H-吡咯并[2,3-b]吡啶-3-甲醛 在 4-二甲氨基吡啶 、 3-苄基羟乙基甲基噻唑氯化锂 、 三乙胺 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 48.0h， 生成 2-((3,5-dimethoxyphenyl)amino)-1-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylethanone
  参考文献：
  名称：

  [EN] VIRAL REPLICATION INHIBITORS
  [FR] INHIBITEURS DE REPLICATION VIRALE

  摘要：

  本发明涉及一系列新化合物，通过使用这些新化合物来预防或治疗动物的病毒感染的方法，以及将这些新化合物用作药物，更好地用于治疗或预防病毒感染，特别是感染RNA病毒，更特别是感染属于黄病毒科的病毒，更特别是感染登革病毒。本发明还涉及这些新化合物的药物组合或混合制剂，用作药物的组合或制剂，更好地用于预防或治疗病毒感染。该发明还涉及这些化合物的制备方法。

  公开号：

  WO2013045516A1
• 作为产物：
  描述：

  5-氟-1H-吡咯并[2,3-B]吡啶 、 乌洛托品 在 溶剂黄146 作用下， 以 水 为溶剂， 生成 5-氟-1H-吡咯并[2,3-b]吡啶-3-甲醛
  参考文献：
  名称：

  NEW IMIDAZOLONE DERIVATIVES, PREPARATION THEREOF AS DRUGS, PHARMACEUTICAL COMPOSITIONS, AND USE THEREOF AS PROTEIN KINASE INHIBITORS, IN PARTICULAR CDC7

  摘要：

  本发明涉及式(I)的咪唑酮衍生物，涉及制备这种衍生物的方法、中间体、包含这种衍生物的药物组合物、抑制蛋白激酶的方法以及包括给予这种衍生物的治疗方法。

  公开号：

  US20090253679A1

文献信息

• Structural Diversification of Hapalindole and Fischerindole Natural Products via Cascade Biocatalysis
  作者：Robert M. Hohlman、Sean A. Newmister、Jacob N. Sanders、Yogan Khatri、Shasha Li、Nikki R. Keramati、Andrew N. Lowell、K. N. Houk、David H. Sherman

  DOI：10.1021/acscatal.0c05656

  日期：2021.4.16

  fischerindoles, welwitindolinones) are a diverse class of indole alkaloid natural products. They are typically isolated from the Stigonematales order of cyanobacteria and possess a broad scope of biological activities. Recently the biosynthetic pathway for assembly of these metabolites has been elucidated. In order to generate the core ring system, l-tryptophan is converted into the cis-indole isonitrile subunit

  Hapalindoles 和相关化合物（ambiguines、fischerindoles、welwitindolinones）是一类多样化的吲哚生物碱天然产物。它们通常从蓝藻的 Stigonematales 目中分离出来，并具有广泛的生物活性。最近阐明了组装这些代谢物的生物合成途径。为了产生与核心环系统，升-色氨酸转化成顺式在C-3位有焦磷酸香叶酯被异戊二烯化之前-吲哚异腈亚基。一类环化酶（Stig）催化一个三步过程，包括Cope重排、6- exo - trig环化和亲电芳香取代，以创建多环核心。初始生物碱的形成之后是由额外的生物合成酶介导的各种后期定制反应，从而产生在该化合物类别中观察到的各种结构变化。在此，我们展示了 Fam 异戊二烯基转移酶和 Stig 环化酶对这一吲哚生物碱家族核心结构多样化的多功能性和实用性。通过合成顺式吲哚异腈亚基衍生物，并借助蛋白质工程和计算分析，我们采用级
• NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS
  申请人：Searle Xenia B.

  公开号：US20110281870A1

  公开（公告）日：2011-11-17

  The present application relates to calcium channel inhibitors containing compounds of formula (I) wherein L 1 , L 2 , R 1 , R 2 , and R 3 are as defined in the specification. The present application also relates to compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及含有式(I)化合物的钙通道抑制剂，其中L1，L2，R1，R2和R3如规范中所定义。本申请还涉及包含这种化合物的组合物和使用这种化合物和组合物治疗疾病和疾病的方法。
• VIRAL REPLICATION INHIBITORS
  申请人：KATHOLIEKE UNIVERSITEIT LEUVEN, K.U. LEUVEN R&D

  公开号：US20140213586A1

  公开（公告）日：2014-07-31

  The present invention relates to a series of novel compounds, methods to prevent or treat viral infections in animals by using the novel compounds and to said novel compounds for use as a medicine, more preferably for use as a medicine to treat or prevent viral infections, particularly infections with RNA viruses, more particularly infections with viruses belonging to the family of the Flaviviridae, and yet more particularly infections with the Dengue virus. The present invention furthermore relates to pharmaceutical compositions or combination preparations of the novel compounds, to the compositions or preparations for use as a medicine, more preferably for the prevention or treatment of viral infections. The invention also relates to processes for preparation of the compounds.

  本发明涉及一系列新化合物，使用这些新化合物预防或治疗动物的病毒感染的方法，以及这些新化合物的药物用途，更好地用于治疗或预防病毒感染，特别是RNA病毒感染，更特别是属于黄病毒科的病毒感染，更进一步地是登革热病毒感染。本发明还涉及新化合物的药物组成物或复合制剂，以及用于预防或治疗病毒感染的药物组成物或制剂。本发明还涉及化合物的制备方法。
• HETEROARYL COMPOUNDS AS AGROCHEMICAL FUNGICIDES
  申请人：BASF SE

  公开号：EP3730489A1

  公开（公告）日：2020-10-28

  The present invention relates to heteroaryl compounds of formula (I') or a compound in the form of a stereoisomer, an agriculturally acceptable salt, a tautomer, an isotopic form, a N-oxide or a S-oxide thereof. In addition, the present invention further relates to the use of a compound of formula (I) or an agriculturally acceptable salt, a stereoisomer, a tautomer, an isotopic form, a derivative or mixture thereof, as phyto fungicide.

  本发明涉及式(I')杂芳基化合物或其立体异构体、农业上可接受的盐、同分异构体、同位素形式、N-氧化物或S-氧化物形式的化合物。此外，本发明进一步涉及式（I）化合物或其农业上可接受的盐、立体异构体、同分异构体、同位形式、衍生物或混合物作为植物杀真菌剂的用途。
• Viral replication inhibitors
  申请人：KATHOLIEKE UNIVERSITEIT LEUVEN, K.U. Leuven R&D

  公开号：US10550123B2

  公开（公告）日：2020-02-04

  The present invention relates to a series of novel compounds, methods to prevent or treat viral infections in animals by using the novel compounds and to said novel compounds for use as a medicine, more preferably for use as a medicine to treat or prevent viral infections, particularly infections with RNA viruses, more particularly infections with viruses belonging to the family of the Flaviviridae, and yet more particularly infections with the Dengue virus. The present invention furthermore relates to pharmaceutical compositions or combination preparations of the novel compounds, to the compositions or preparations for use as a medicine, more preferably for the prevention or treatment of viral infections. The invention also relates to processes for preparation of the compounds.

  本发明涉及一系列新型化合物、使用这些新型化合物预防或治疗动物病毒感染的方法以及用作药物的所述新型化合物，更优选用作治疗或预防病毒感染的药物，特别是 RNA 病毒感染，更特别是属于黄病毒科的病毒感染，更特别是登革热病毒感染。本发明还涉及新型化合物的药物组合物或组合制剂、用作药物的组合物或制剂，更优选用于预防或治疗病毒感染。本发明还涉及化合物的制备工艺。