4-氯吡啶-3-甲醛 | 114077-82-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 4-氯吡啶-3-甲醛
• 中文别名: 4-氯-3-吡啶甲醛；4-氯烟醛；4-氯-3-醛基吡啶/4-氯烟醛；4-氯-3-甲酰吡啶；4-氯吡啶-3-醛
• 英文名称: 4-chloronicotinaldehyde
• 英文别名: 4-chloropyridine-3-carbaldehyde；4-chloropyridine-3-carboxaldehyde；4-chloro-3-formylpyridine；3-formyl-4-chloropyridine；4-chloro-3-pyridinecarboxaldehyde；4-chloro-3-pyridine aldehyde
• CAS: 114077-82-6
• 化学式: C₆H₄ClNO
• mdl: MFCD04112523
• 分子量: 141.557
• InChiKey: DYRMBQRXOMOMNW-UHFFFAOYSA-N

物化性质

• 沸点：
  228.8±20.0 °C(Predicted)
• 密度：
  1.332±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37
• 危险类别码：
  R43,R36,R22
• 海关编码：
  2933399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H317,H319
• 储存条件：
  2～8℃

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloropyridine-3-carboxaldehyde
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H317: May cause an allergic skin reaction
H319: Causes serious eye irritation
P280: Wear protective gloves/protective clothing/eye protection/face protection
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: 4-Chloropyridine-3-carboxaldehyde
CAS number: 114077-82-6

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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, under −20◦C.
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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H4ClNO
Molecular weight: 141.6

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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：

  4-氯吡啶-3-甲醛 在 盐酸羟胺 、 sodium hydroxide 、 溶剂黄146 作用下， 以 乙醇 、 水 为溶剂， 以84%的产率得到4-chloro-pyridine-3-carbaldehyde oxime
  参考文献：
  名称：

  ISOXAZOLO[4,5]PYRIDIN-3-YL-PIPERAZIN DERIVATIVES USEFUL AS MODULATORS OF DOPAMINE D3 RECEPTORS

  摘要：

  本发明提供了公式I的化合物，具有亲和力和选择性作用于多巴胺D3受体，其制备方法，包含它们的制药组合物以及它们在治疗和/或预防认知障碍方面的用途。

  公开号：

  US20100075981A1
• 作为产物：
  描述：

  4-氯吡啶 生成 4-氯吡啶-3-甲醛
  参考文献：
  名称：

  WO2008/49855

  摘要：

  公开号：

文献信息

• [EN] ARYL ETHER-BASE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASES DE TYPE ARYLÉTHER-BASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015038112A1

  公开（公告）日：2015-03-19

  The present disclosure is generally directed to compounds which can inhibit AAK1 (adaptor associated kinase 1), compositions comprising such compounds, and methods for inhibiting AAK1.

  本公开涉及一般可抑制AAK1（适配器相关激酶1）的化合物，包括这些化合物的组合物，以及抑制AAK1的方法。
• [EN] NRF2 REGULATORS<br/>[FR] RÉGULATEURS DE NRF2
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2016203401A1

  公开（公告）日：2016-12-22

  The present invention relates to aryl analogs, pharmaceutical compositions containing them and their use as Nrf2 regulators.

  本发明涉及芳基类似物，含有它们的药物组合物以及它们作为Nrf2调节剂的用途。
• [EN] 3-(2,3-DIHYDRO-1H-INDEN-5-YL)PROPANOIC ACID DERIVATIVES AND THEIR USE AS NRF2 REGULATORS<br/>[FR] DÉRIVÉS D'ACIDE PROPANOÏQUE 3-(2,3-DIHYDRO-1H-INDEN-5-YL) ET LEUR UTILISATION EN TANT QUE RÉGULATEURS DE NRF2
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2018104766A1

  公开（公告）日：2018-06-14

  The present invention relates to compounds of Formula (I), and Formula (II), wherein B is benzotriazolyl, phenyl, triazolopyridinyl, or -(CH2)2-triazolyl each of which may be unsubstituted or substituted by 1, 2, or 3 substituents independently chosen from -C1-3 alkyl, -O-C1-3 alkyl, CN, - (CH2)2-O-(CH2)2-OR4 and halo; and D is -C(O)OH, -C(O)NHSO2CH3, -SO2NHC(O)CH3, 5-(trifluoromethyl)-4H-1,2,4-triazol-2-yl, or tetrazolyl; and their use as NRF2 regulators.

  本发明涉及式(I)和式(II)的化合物，其中B为苯并三唑基、苯基、三唑吡啶基或-(CH2)2-三唑基，每种基团可以是未取代的或被1、2或3个取代基取代，所述取代基独立地选自-C1-3烷基、-O-C1-3烷基、CN、-(CH2)2-O-(CH2)2-OR4和卤素；D为-C(O)OH、-C(O)NHSO2CH3、-SO2NHC(O)CH3、5-(三氟甲基)-4H-1,2,4-三唑-2-基或四唑基；以及它们作为NRF2调节剂的用途。
• Synthesis of conformationally restricted nicotine analogues by intramolecular [3+2] cycloaddition
  作者：Xiaobao Yang、Shengjun Luo、Fang Fang、Peng Liu、Yong Lu、Mingyuan He、Hongbin Zhai

  DOI：10.1016/j.tet.2005.12.032

  日期：2006.3

  selective nAChRs-targeting ligands. Of the nicotine analogues that we have studied, the conformation-restricting ring B unit can be either a five-membered carbocycle, or a six-membered carbocycle or heterocycle. The present work constitutes a general method for rapid assembly of other related tricyclic nicotine analogues.

  我们描述了一系列构象受限的尼古丁类似物的合成2 - 5从适当含吡啶enals，具有分子内偶氮甲碱内鎓盐-烯烃[3 + 2]环加成。当前项目的目的是开发新的靶向nAChRs的选择性配体。在我们研究的尼古丁类似物中，构象限制环B单元可以是五元碳环，也可以是六元碳环或杂环。本工作构成快速组装其他相关三环尼古丁类似物的一般方法。
• [EN] NEW DERIVATIVES OF INDOLE FOR THE TREATMENT OF CANCER, VIRAL INFECTIONS AND LUNG DISEASES<br/>[FR] NOUVEAUX DÉRIVÉS D'INDOLE UTILES DANS LE TRAITEMENT DU CANCER, DES INFECTIONS VIRALES ET DES MALADIES PULMONAIRES
  申请人：BIOKINESIS

  公开号：WO2014086964A1

  公开（公告）日：2014-06-12

  The present invention relates to a new class of indole derivatives, having a particular MKlp2 inhibition profile and useful as a therapeutic agent, in particular for the treatment of cancer, viral infections and lung diseases.

  本发明涉及一类新的吲哚衍生物，具有特定的MKlp2抑制剂作用，并可用作治疗剂，特别是用于癌症、病毒感染和肺部疾病的治疗。