4-氯-6-丙基氨基嘧啶 | 941294-33-3

• 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-6-丙基氨基嘧啶
• 英文名称: 6-Chloro-N-propylpyrimidin-4-amine
• CAS: 941294-33-3
• 化学式: C₇H₁₀ClN₃
• 分子量: 171.63
• InChiKey: XWORSYQRPFDXTA-UHFFFAOYSA-N

物化性质

• 沸点：
  301.6±22.0 °C(Predicted)
• 密度：
  1.223±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  37.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933599090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloro-6-propylaminopyrimidine
Synonyms: (6-Chloropyrimidin-4-yl)propylamine; 6-chloro-N-propylpyrimidin-4-amine

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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-6-propylaminopyrimidine
CAS number: 941294-33-3

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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, refrigerated.
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: C7H10ClN3
Molecular weight: 171.6

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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-6-丙基氨基嘧啶 、 对氨基苯甲酸 以 二甲基亚砜 为溶剂， 160.0 ℃ 、1.5 MPa 条件下， 反应 0.5h， 以60.11%的产率得到4-(6-(propylamino)pyrimidin-4-ylamino)benzoic acid
  参考文献：
  名称：

  新型 4-氨基苯甲酸 (PABA) 取代嘧啶衍生物作为恶性疟原虫二氢叶酸还原酶抑制剂的微波合成和抗疟筛选

  摘要：

  由于市场上所有可用药物都出现了耐药性，抗疟药物耐药性是一个主要威胁。在开发替代药物的方法中，开发了一类新型Pf-DHFR抑制剂，以嘧啶为核心，用胺和4-氨基苯甲酸（PABA）取代4-和6-位，以避免药物问题反抗。与传统合成相比，经过初步计算机筛选和过滤后，使用微波有效地合成了所得化合物 3(a–j)，收率高，时间短。使用氯喹作为参考标准，在体外针对氯喹敏感（3D7）和氯喹抗性（Dd2）恶性疟原虫菌株进行抗疟测定。3D7 的IC 50值范围为 5.26–106.76 µg/ml，Dd2 的 IC 50 值范围为 4.71 至 112.98 µg/ml。化合物3d、3e、3f和3h对两种恶性疟原虫菌株均表现出显着的抗疟活性，而对成纤维细胞系没有细胞毒性，并且发现3f是其中最有效的。新鲜红细胞中所有化合物的溶血测定显示，在较高剂量水平下，溶血程度低于 5%。因此，本研究表明 PABA 取代的嘧啶支架可用于进一步开发新型Pf-

  DOI：

  10.1007/s13205-022-03236-w
• 作为产物：
  描述：

  正丙胺 、 4,6-二氯嘧啶 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 17.0h， 以91%的产率得到4-氯-6-丙基氨基嘧啶
  参考文献：
  名称：

  Selective mono-amination of dichlorodiazines

  摘要：

  A mild, easy-to-perform, and versatile method for the formation of aminochlorodiazines from reaction of several types of dichlorodiazines (i.e., pyridazines, pyrimidines, and pyrazines) with primary or secondary amines in ethanol in the presence of triethylamine as a base, is described. The methodology is general and efficient despite noticeable difference in reactivity between diazines. While dichloropyridazine and dichloropyrazine require several hours of heating at reflux for the reaction to proceed, dichloropyrimidines reach completion within minutes at room temperature. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2015.05.056