4-（N，N-二甲基氨基）-2-氯嘧啶 | 31058-81-8

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 4-（N，N-二甲基氨基）-2-氯嘧啶
• 中文别名: 2-氯-4-(N,N-二甲基氨基)嘧啶；(2-氯嘧啶-4-基)二甲基胺；4-(N，N-二甲基氨基)-2-氯嘧啶
• 英文名称: 2-chloro-N,N-dimethylpyrimidin-4-amine
• 英文别名: 2-chloro-4-(N,N-dimethylamino)pyrimidine
• CAS: 31058-81-8
• 化学式: C₆H₈ClN₃
• mdl: MFCD00129722
• 分子量: 157.603
• InChiKey: MTEQLYDOCFPCAX-UHFFFAOYSA-N

物化性质

• 熔点：
  77-79°C
• 沸点：
  284℃
• 密度：
  1.252
• 闪点：
  125℃
• 溶解度：
  可溶于氯仿、乙酸乙酯、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  29
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R22,R43
• 海关编码：
  2933599090
• 储存条件：
  -20°C冷冻库

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-N,N-dimethylpyrimidin-4-amine
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
P280: Wear protective gloves/protective clothing/eye protection/face protection

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Chloro-N,N-dimethylpyrimidin-4-amine
CAS number: 31058-81-8

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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.
Storage: Store in closed vessels.

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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: C6H8ClN3
Molecular weight: 157.6

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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-（N，N-二甲基氨基）-2-氯嘧啶 在 四(三苯基膦)钯 、 palladium 10% on activated carbon 、 氢气 、 sodium carbonate 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 16.17h， 生成 1-(3-(4-(dimethylamino)pyrimidin-2-yl)phenyl)-3-(4-iodophenyl)urea
  参考文献：
  名称：

  嘧啶基联苯脲：识别新的铅化合物作为大麻素受体CB 1的变构调节剂。

  摘要：

  变构调节剂1-（4-氯苯基）-3-（3-（6-（吡咯烷基-1-基）吡啶-2-基）苯基）脲（PSNCBAM- 1，2）结合了大麻素受体1（CB 1）和拮抗的G蛋白偶联。该化合物表现出有效的厌食作用，类似于曾经出售用于治疗肥胖症的CB 1拮抗剂利莫那班，这为发现抗肥胖药提供了新的化学实体。为了增加这类CB 1配体的结构多样性，我们设计并合成了两类新型类似物，其中2的吡啶环被嘧啶环取代。这些积极地调节了CB 1的结合正构激动剂CP55,940，同时表现出对G蛋白偶联活性的拮抗作用。有趣的是，化合物7d和8d表现出通过β-arrestin介导的ERK1 / 2磷酸化，而正构CP55940则以G蛋白依赖性方式发生。这些可以用作未来CB 1变构调节剂发展的新的先导化合物，它们通过新的机理表现出偏向激动性和潜在的抗肥胖行为。

  DOI：

  10.1021/acs.jmedchem.6b01448
• 作为产物：
  描述：

  2,4-二氯嘧啶 、 二甲胺 在 甲醇 、 水 、 乙酸乙酯 、 氯化钠 、 Sodium sulfate-III 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以to give the target compound 2-chloro-4-(N,N-dimethylamino)pyrimidine (106c, 426 mg, 80%) as a white solid的产率得到4-（N，N-二甲基氨基）-2-氯嘧啶
  参考文献：
  名称：

  2-ARYLBENZOTHIOPHENE DERIVATIVES OR PHARCEUTICALLY ACCEPTABLE SALTS THEREOF, PREPARATION METHOD THEREOF, AND PHARCEUTICAL COMPOSITION FOR THE DIAGNOSIS OR TREATMENT OF DEGENERATIVE BRAIN DISEASE CONTAINING THE SAME AS ACTIVE INGREDIENT

  摘要：

  2-芳基苯并噻吩衍生物或其药学上可接受的盐，其制备方法以及用作诊断或治疗退行性脑疾病的药物组合物，其中2-芳基苯并噻吩衍生物具有相对较高的β-淀粉样蛋白结合亲和力，当它们被标记为放射性同位素时，它们可以作为非侵入性技术诊断早期阿尔茨海默病的诊断试剂。式中R1-R4，V，W，X，Y和Z如规范的详细描述中定义。此外，当含有2-芳基苯并噻吩衍生物的药物组合物与低分子量β-淀粉样肽结合化合物结合时，最小化恶性高分子量β-淀粉样沉积物的产生。因此，该药物组合物可用作退行性脑疾病如阿尔茨海默病的治疗剂。

  公开号：

  US20100261727A1

文献信息

• NOVEL HETARYL-PHENYLENEDIAMINE-PYRIMIDINES AS PROTEIN KINASE INHIBITORS
  申请人：Jautelat Rolf

  公开号：US20080176866A1

  公开（公告）日：2008-07-24

  The invention relates to novel hetaryl-phenylenediamine-pyrimidines and to their structurally related oxygen and sulphur analogues of the general formula I, processes for their preparation, and their use as medicaments.

  这项发明涉及新型杂环-苯二胺-嘧啶化合物及其结构相关的氧和硫类似物，其一般化学式为I，以及它们的制备方法和作为药物的用途。
• 2,4-Diamino-6,7-dimethoxyquinoline derivatives as .alpha.1-adrenoceptor antagonists and antihypertensive agents
  作者：Simon F. Campbell、J. David Hardstone、Michael J. Palmer

  DOI：10.1021/jm00400a025

  日期：1988.5

  provide 1b, a key pharmacophore for alpha 1-adrenoceptor recognition. Antihypertensive activity for series 2 was evaluated after oral administration (3 mg/kg) to spontaneously hypertensive rats (SHR) and falls in blood pressure were determined at 1 and 4.5 h. Various quinoline derivatives (2) proved to be effective antihypertensive agents in SHR, with both efficacy and duration of action at least equivalent

  通过LDA-或ZnCl2介导的N- [1-（二烷基氨基）亚乙基] -2-氰基-4,5-分子内环化制备的一系列2,4-二氨基-6,7-二甲氧基喹啉衍生物（2）对二甲氧基苯胺（3）的α-肾上腺素受体亲和力和降压活性进行了评估。大多数化合物对α1-肾上腺素受体的α1-/α2-选择性之比至少为10,000时显示出很高的体外结合亲和力（Ki's，10（-10）M）。4-氨基-2- [4-（2-呋喃基）哌嗪-1-基] -6,7-二甲氧基喹啉++ +（14）被证明是最有效的成员（Ki = 1.4 X 10（-10）M）系列2，在浓度高达10（-6）M的α2-肾上腺素受体结合位点上均未显示活性。在兔肺动脉中，14是非常有效的（pA2 = 9.76 +/- 0。26）去甲肾上腺素的α1介导的血管收缩作用的竞争性拮抗剂，活性比哌唑嗪高约20倍。pKa测量结果证实，在生理pH值下，系列2的N-1质子化将有效地提
• [EN] IMIDAZOTRIAZINONE COMPOUNDS<br/>[FR] COMPOSÉS D'IMIDAZOTRIAZINONE
  申请人：ENVIVO PHARMACEUTICALS INC

  公开号：WO2013142269A1

  公开（公告）日：2013-09-26

  The present invention provides imidazotriazinone compounds which are inhibitors of phosphodiesterase 9 and pharmaceutically acceptable salt thereof. The present invention further provides processes, pharmaceutical compositions, pharmaceutical preparations and pharmaceutical use of the compounds in the treatment of PDE9 associated diseases or disorders in mammals, including humans.

  本发明提供了咪唑三唑酮化合物，它们是磷酸二酯酶9的抑制剂及其药用盐。本发明还提供了用于治疗哺乳动物，包括人类，PDE9相关疾病或疾病的过程、药物组成、药物制剂和化合物的药用。
• [EN] SUBSTITUTED 1,2,3-TRIAZOLES AS NR2B-SELECTIVE NMDA MODULATORS<br/>[FR] 1,2,3-TRIAZOLES SUBSTITUÉS UTILISÉS COMME MODULATEURS DE NMDA SÉLECTIFS DE NR2B
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2017139428A1

  公开（公告）日：2017-08-17

  Substituted 1,2,3-triazoles as NR2B receptor ligands. Such compounds may be used in NR2B receptor modulation and in pharmaceutical compositions and methods for the treatment of disease states, disorders, and conditions mediated by NR2B receptor activity.

  1,2,3-三唑作为NR2B受体配体。这类化合物可用于NR2B受体调节以及用于治疗由NR2B受体活性介导的疾病状态、紊乱和病况的药物组合物和方法。
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSES
  申请人：ASTRAZENECA AB

  公开号：WO2004074278A1

  公开（公告）日：2004-09-02

  The invention relates to pyridine derivatives of formula (I) where the variables are defined in the specification.Processes for the preparation of these compounds together with pharmaceutical compositions containing them and their use in therapy in particular in the modulation of autoimmune disease is also described.

  这项发明涉及式(I)的吡啶衍生物，其中变量在规范中定义。描述了制备这些化合物的方法，以及含有它们的药物组合物，并且还描述了它们在治疗中的使用，特别是在调节自身免疫疾病方面的用途。