4-氯-5-氟嘧啶 | 347418-42-2

• 物质功能分类: 医药中间体 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 4-氯-5-氟嘧啶
• 英文名称: 4-chloro-5-fluoropyrimidine
• CAS: 347418-42-2
• 化学式: C₄H₂ClFN₂
• mdl: MFCD09750157
• 分子量: 132.525
• InChiKey: APSSAJKZELMQNM-UHFFFAOYSA-N

物化性质

• 沸点：
  181.1±20.0 °C(Predicted)
• 密度：
  1.439±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  3
• 危险品标志：
  Xi
• 海关编码：
  2933599090
• 危险性防范说明：
  P264,P270,P301+P312,P330
• 危险性描述：
  H302,H315,H320,H335
• 储存条件：
  室温，惰性气体

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloro-5-fluoropyrimidine
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: 4-Chloro-5-fluoropyrimidine
CAS number: 347418-42-2

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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: C4H2ClFN2
Molecular weight: 132.5

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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：

  4-氯-5-氟嘧啶 在 sodium ferrate(VI) 、 磷酸 、 四丁基溴化铵 、 pyridinium chlorochromate 作用下， 以 氘代二甲亚砜 、 水 为溶剂， 反应 5.5h， 以97.5%的产率得到4,6-二氯-5-氟嘧啶
  参考文献：
  名称：

  一种氟嘧菌酯中间体4,6-二氯-5-氟嘧啶的合成方法

  摘要：

  本发明公开了一种氟嘧菌酯中间体4,6‑二氯‑5‑氟嘧啶的合成方法，属于农药制药领域，其特征在于，将4‑氯‑5‑氟嘧啶和氯化试剂通过氯化反应得到4,6‑二氯‑5‑氟嘧啶，所述氯化反应过程为：1)将氯化试剂、高铁酸盐、酸和季铵盐加入到水中，在保护气下加热至110～125℃得A液，4‑氯‑5‑氟嘧啶溶于DMSO中得B液，将B液滴入A液中，控制滴加时间为40～60min，滴加结束后将体系继续升温至130～140℃，反应3～4.5h结束；2)将体系冷却后过滤除去固体，滤液用乙酸乙酯提取，提取液经洗涤、浓缩得粗品，粗品经减压蒸馏得到纯品产物氟嘧菌酯中间体。本发明副反应少，产率高，排污少，操作安全。

  公开号：

  CN108997222A
• 作为产物：
  描述：

  5-氟-4-羟基嘧啶 在 三氯氧磷 作用下， 生成 4-氯-5-氟嘧啶
  参考文献：
  名称：

  Kheifets; Kol'tsov; Khachaturov, Russian Journal of Organic Chemistry, 2000, vol. 36, # 9, p. 1373 - 1387

  摘要：

  DOI：

文献信息

• [EN] STING MODULATOR COMPOUNDS, AND METHODS OF MAKING AND USING<br/>[FR] COMPOSÉS MODULATEURS DE STING, ET PROCÉDÉS DE FABRICATION ET D'UTILISATION
  申请人：TAKEDA PHARMACEUTICALS CO

  公开号：WO2019092660A1

  公开（公告）日：2019-05-16

  The present disclosure provides STING modulators/agonists, and methods of synthesis and methods for using for the prophylaxis or treatment of cancer and other STING-related diseases. The present disclosure relates to a compound represented by the Formula (I): wherein each symbol is as defined in the description, or a pharmaceutically acceptable salt thereof.

  本公开提供STING调节剂/激动剂，以及合成方法和用于预防或治疗癌症和其他STING相关疾病的方法。本公开涉及由式(I)表示的化合物：其中每个符号如描述中定义，或其药用可接受盐。
• [EN] COMPOUNDS, COMPOSITIONS, AND METHODS OF USE<br/>[FR] COMPOSÉS, COMPOSITIONS ET PROCÉDÉS D'UTILISATION
  申请人：SAGE THERAPEUTICS INC

  公开号：WO2020243027A1

  公开（公告）日：2020-12-03

  Described herein are compounds that act as CYP46A1 inhibitors, compositions comprising these compounds, and methods of their use into treating neurodegenerative diseases and the like, or a pharmaceutically active salt thereof. The present invention relates to compounds represented by the formula wherein each symbol is as defined in the specification, or a pharmaceutically active salt thereof.

  本发明涉及作为CYP46A1抑制剂的化合物，包括这些化合物的组合物，以及它们用于治疗神经退行性疾病等方法，或其药用活性盐。本发明的化合物由以下公式表示，其中每个符号如说明书中所定义，或其药用活性盐。
• [EN] SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK<br/>[FR] SPIROCYCLOHEPTANES UTILISÉS EN TANT QU'INHIBITEURS DE ROCK
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016010950A1

  公开（公告）日：2016-01-21

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically-acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective ROCK inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating cardiovascular, smooth muscle, oncologic, neuropathologic, autoimmune, fibrotic, and/or inflammatory disorders using the same.

  本发明提供了式(I)的化合物：或立体异构体、互变异构体或药用可接受的盐，其中所有变量均如本文所述定义。这些化合物是选择性的ROCK抑制剂。本发明还涉及包含这些化合物的药物组合物，以及使用同一化合物治疗心血管、平滑肌、肿瘤学、神经病理学、自身免疫、纤维化和/或炎症性疾病的方法。
• PEPTIDE DEFORMYLASE INHIBITORS
  申请人：Aubart Kelly M.

  公开号：US20130345120A1

  公开（公告）日：2013-12-26

  The present invention relates to a compound of Formula (I): or a pharmaceutically acceptable salt thereof, corresponding pharmaceutical compositions, compound preparation and treatment methods directed to bacterial infections and inhibition of bacterial peptide deformylase (PDF) activity.

  本发明涉及一种化合物，其化学式为（I）：或其药学上可接受的盐，相应的制药组合物，化合物制备和治疗方法，用于治疗细菌感染和抑制细菌肽变形酶（PDF）活性。
• Peptide deformylase inhibitors
  申请人：Aubart Kelly M.

  公开号：US08901119B2

  公开（公告）日：2014-12-02

  The present invention relates to a compound of Formula (I): or a pharmaceutically acceptable salt thereof, corresponding pharmaceutical compositions, compound preparation and treatment methods directed to bacterial infections and inhibition of bacterial peptide deformylase (PDF) activity.

  本发明涉及一种化合物，其化学式为（I）：或其药用可接受的盐，相应的药物组合物，化合物制备和治疗方法，用于治疗细菌感染和抑制细菌肽变形酶（PDF）活性。