2-氯-3-氟-4-醛基吡啶 | 329794-28-7

• 物质功能分类: 医药中间体 - 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: 2-氯-3-氟-4-醛基吡啶
• 中文别名: 2-氯-3-氟吡啶-4-甲醛；2-氯-3-氟-4-吡啶甲醛
• 英文名称: 2-chloro-3-fluoroisonicotinaldehyde
• 英文别名: 2-chloro-3-fluoropyridine-4-carbaldehyde；2-Chloro-3-fluoro-4-formylpyridine
• CAS: 329794-28-7
• 化学式: C₆H₃ClFNO
• mdl: MFCD04972388
• 分子量: 159.547
• InChiKey: RWSUDYQQHLWWDK-UHFFFAOYSA-N

物化性质

• 沸点：
  231.7±35.0 °C(Predicted)
• 密度：
  1.424 g/mL at 25 °C
• 闪点：
  108℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  10
• 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：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn,Xi
• 安全说明：
  S26
• 危险类别码：
  R22,R36
• WGK Germany：
  3
• 海关编码：
  2933399090
• 危险标志：
  GHS07
• 危险性描述：
  H302,H319
• 危险性防范说明：
  P305 + P351 + P338
• 储存条件：
  -20°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-3-fluoro-4-formylpyridine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H319: Causes serious eye irritation
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-Chloro-3-fluoro-4-formylpyridine
CAS number: 329794-28-7

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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.
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H3ClFNO
Molecular weight: 159.5

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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, 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：

  2-氯-3-氟-4-醛基吡啶 在 咪唑 、 sodium tetrahydroborate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 甲烷磺酸 、 四丁基氟化铵 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 甲基磺酰氯 、 sodium t-butanolate 、 lithium tert-butoxide 作用下， 以 四氢呋喃 、 2,2,2-三氟乙醇 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 19.67h， 生成 3-(3-fluoro-2-aminopyridin-4-ylmethyl)-4-methyl-7-(pyrimidin-2-yloxy)-2-oxo-2H-1-benzopyran
  参考文献：
  名称：

  Optimizing the Physicochemical Properties of Raf/MEK Inhibitors by Nitrogen Scanning

  摘要：

  Substituting a carbon atom with a nitrogen atom (nitrogen substitution) on an aromatic ring in our leads 1 la and 13g by applying nitrogen scanning afforded a set of compounds that improved not only the solubility but also the metabolic stability. The impact after nitrogen substitution on interactions between a derivative and its on- and off-target proteins (Raf/MEK, CYPs, and hERG channel) was also detected, most of them contributing to weaker interactions. After identifying the positions that kept inhibitory activity on HCT116 cell growth and Raf/MEK, compound I (CH5126766/RO5126766) was selected as a clinical compound. A phase I clinical trial is ongoing for solid cancers.

  DOI：

  10.1021/ml400379x
• 作为产物：
  描述：

  2-氯-3-氟异烟酸 在 manganese(IV) oxide 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 0.17h， 生成 2-氯-3-氟-4-醛基吡啶
  参考文献：
  名称：

  [EN] INDOLE COMPOUNDS OR ANALOGUES THEREOF USEFUL FOR THE TREATMENT OF AGE-RELATED MACULAR DEGENERATION (AMD)
  [FR] COMPOSÉS INDOLIQUES OU ANALOGUES DE CEUX-CI UTILES DANS LE TRAITEMENT DE LA DÉGÉNÉRESCENCE MACULAIRE LIÉE À L'ÂGE (DMLA)

  摘要：

  本发明提供了一种公式(I)的化合物：一种制造本发明化合物的方法及其治疗用途。本发明进一步提供了一种药物活性剂的组合物和一种药物组合物。

  公开号：

  WO2012093101A1

文献信息

• [EN] PEPTIDE MACROCYCLES AGAINST ACINETOBACTER BAUMANNII<br/>[FR] MACROCYCLES PEPTIDIQUES CONTRE ACINETOBACTER BAUMANNII
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017072062A1

  公开（公告）日：2017-05-04

  The present invention provides compounds of formula (I) wherein X1 to X8 and R1 to R8 are as described herein, as well as pharmaceutically acceptable salts thereof. Further the present invention is concerned with the manufacture of the compounds of formula (I), pharmaceutical compositions comprising them and their use as medicaments for the treatment of diseases and infections caused by Acinetobacter baumannii.

  本发明提供了式（I）的化合物，其中X1至X8和R1至R8如本文所述，以及其药学上可接受的盐。此外，本发明涉及制备式（I）的化合物，包括它们的药物组合物以及它们作为治疗由鲍曼不动杆菌引起的疾病和感染的药物的用途。
• DISPIROPYRROLIDINE DERIVATIVES
  申请人：Sugimoto Yuuichi

  公开号：US20120264738A1

  公开（公告）日：2012-10-18

  A compound that inhibits interaction between murine double minute 2 (Mdm2) protein and p53 protein and exhibits anti-tumor activity is provided. The present invention provides a dispiropyrrolidine derivative represented by the following formula (1), which has various substituents, inhibits interaction between Mdm2 protein and p53 protein and exhibits anti-tumor activity, wherein R 1 , R 2 , R 3 , ring A, and ring B in formula (1) respectively have the same meanings as defined in the specification.

  提供了一种抑制小鼠双分子2（Mdm2）蛋白与p53蛋白相互作用并具有抗肿瘤活性的化合物。本发明提供了以下式（1）所代表的二螺环吡咯烷衍生物，其具有各种取代基，抑制Mdm2蛋白与p53蛋白之间的相互作用并具有抗肿瘤活性，其中式（1）中的R1、R2、R3、环A和环B分别具有规范中定义的相同含义。
• [EN] SUBSTITUTED HYDROXAMIC ACIDS AND USES THEREOF<br/>[FR] ACIDES HYDROXAMIQUES SUBSTITUÉS ET LEURS UTILISATIONS
  申请人：MILLENNIUM PHARM INC

  公开号：WO2010151317A1

  公开（公告）日：2010-12-29

  This invention provides compounds of formula (/): wherein R1, R2, G, n, p and q have values as described in the specification, useful as inhibitors of HDAC6. The invention also provides pharmaceutical compositions comprising the compounds of the invention and methods of using the compositions in the treatment of proliferative, inflammatory, infectious, neurological or cardiovascular diseases or disorders.

  这项发明提供了式(/)的化合物：其中R1、R2、G、n、p和q的取值如规范中所述，可用作HDAC6的抑制剂。该发明还提供了包括该发明化合物的药物组合物，以及在治疗增殖性、炎症性、传染性、神经系统或心血管疾病或紊乱中使用这些组合物的方法。
• [EN] MDM2 DEGRADERS AND USES THEREOF<br/>[FR] AGENTS DE DÉGRADATION DE MDM2 ET LEURS UTILISATIONS
  申请人：KYMERA THERAPEUTICS INC

  公开号：WO2021188948A1

  公开（公告）日：2021-09-23

  The present invention relates to compounds and methods useful for the modulation of mouse double minute 2 homolog ("MDM2") protein via ubiquitination and/or degradation by compounds according to the present invention.

  本发明涉及化合物和方法，通过本发明的化合物对小鼠双分子2同源蛋白（"MDM2"）蛋白进行泛素化和/或降解的调节。
• [EN] CYCLIC P1 LINKERS AS FACTOR XIA INHIBITORS<br/>[FR] LIEURS P1 CYCLIQUES EN TANT QU'INHIBITEURS DU FACTEUR XIA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013022814A1

  公开（公告）日：2013-02-14

  The present invention provides compounds of Formula (Ia): or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective factor XIa inhibitors or dual inhibitors of FXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了化合物的结构式（Ia）：或其立体异构体、互变异构体或药学上可接受的盐，其中所有变量如本文所定义。这些化合物是选择性因子XIa抑制剂或FXIa和血浆激肽原的双重抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗血栓栓塞和/或炎症性疾病的方法。