4,6-二甲基嘧啶-2-甲腈 | 22126-16-5

• 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: 4,6-二甲基嘧啶-2-甲腈
• 中文别名: 2-氰基-4,6-二甲基嘧啶
• 英文名称: 4,6-dimethyl-2-pyrimidinecarbonitrile
• 英文别名: 4,6-dimethylpyrimidine-2-carbonitrile；2-cyano-4,6-dimethylpyrimidine；2-Cyan-4,6-dimethylpyrimidin；4,6-dimethyl-pyrimidine-2-carbonitrile；4,6-Dimethyl-pyrimidin-2-carbonitril；4,6-Dimethyl-2-cyan-pyrimidin
• CAS: 22126-16-5
• 化学式: C₇H₇N₃
• mdl: MFCD00184767
• 分子量: 133.153
• InChiKey: UJUJKEOTNKJDHF-UHFFFAOYSA-N

物化性质

• 熔点：
  82-83°C
• 沸点：
  279.4±43.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.285
• 拓扑面积：
  49.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4,6-Dimethylpyrimidine-2-carbonitrile
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: 4,6-Dimethylpyrimidine-2-carbonitrile
CAS number: 22126-16-5

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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: C7H7N3
Molecular weight: 133.2

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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.

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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：

  4,6-二甲基嘧啶-2-甲腈 在 盐酸 、 氨 、 水 作用下， 生成 (2S)-2-氨基丁-3-炔酸
  参考文献：
  名称：

  Heteroarylierungen mit quart�rsubstituierten Pyrimidinsalzen

  摘要：

  DOI：

  10.1007/bf00917846
• 作为产物：
  描述：

  氰化钾 、 (4,6-dimethylpyrimid-2′-yl)-trimethylammonium chloride 在 乙酰胺 作用下， 生成 4,6-二甲基嘧啶-2-甲腈
  参考文献：
  名称：

  Heteroarylierungen mit quart�rsubstituierten Pyrimidinsalzen

  摘要：

  DOI：

  10.1007/bf00917846

文献信息

• [EN] COMPOUNDS FOR THE TREATMENT OF HEPATITIS C<br/>[FR] COMPOSÉS UTILISABLES POUR LE TRAITEMENT DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2011112191A1

  公开（公告）日：2011-09-15

  The disclosure provides compounds of formula (I), including their salts, as well as compositions and methods of using the compounds. The compounds have activity against hepatitis C virus (HCV) and may be useful in treating those infected with HCV.

  本公开提供了公式(I)的化合物，包括它们的盐，以及使用这些化合物的组合物和方法。这些化合物对丙型肝炎病毒(HCV)具有活性，可能对治疗HCV感染者有益。
• Isoquinoline and Quinazoline Urea Analogues as Antagonists for the Human Adenosine A₃ Receptor
  作者：Jacqueline E. van Muijlwijk-Koezen、Henk Timmerman、Henk van der Goot、Wiro M. P. B. Menge、Jacobien Frijtag von Drabbe Künzel、Miriam de Groote、Adriaan P. IJzerman

  DOI：10.1021/jm000002u

  日期：2000.6.1

  substituted phenylurea analogues was investigated. Substituents such as electron-withdrawing or electron-donating groups were introduced at different positions of the benzene ring to probe electronic and positional effects of substitution. Substitution on the 3- or 4-position of the phenyl ring decreased the adenosine A(3) receptor affinity. Substitution at position 2 with an electron-donating substituent

  发现异喹啉和喹唑啉脲衍生物与人腺苷A（3）受体结合。合成了一系列N-苯基-N'-喹唑啉-4-基脲衍生物和N-苯基-N'-异喹啉-1-基脲衍生物，并在放射性配体结合试验中对其腺苷受体亲和力进行了测试。结构亲和力分析表明，与未取代或脂族衍生物相比，在喹唑啉环的2位或异喹啉环的等效3位上，苯基或杂芳基取代基增加了腺苷A（3）受体的亲和力。此外，研究了取代的苯基脲类似物的结构亲和性关系。在苯环的不同位置引入了诸如吸电子基团或供电子基团之类的取代基，以探测取代的电子和位置效应。苯环的3或4位上的取代降低了腺苷A（3）受体的亲和力。在第2位上被供电子取代基（例如甲基或甲氧基）取代，人腺苷A（3）受体亲和力增加，而在2位上用吸电子取代基取代不影响亲和力。这两个系列中的最佳取代基的组合具有累加作用，从而导致有效的人腺苷A（3）受体拮抗剂N-（2-甲氧基苯基）-N'-（2-（3-吡啶基）喹唑啉-4- yl）
• Synthesis and copper-dependent antimycoplasmal activity of 1-amino-3-(2-pyridyl)isoquinoline derivatives. 2. Amidines
  作者：Marcel A. H. De Zwart、Henk Van der Goot、Henk Timmerman

  DOI：10.1021/jm00122a033

  日期：1989.2

  2-3 times more active than the corresponding amides. Furthermore it was established that for these compounds too, the presence of a 2,2'-bipyridyl moiety is a necessary prerequisite for antimycoplasmal activity. As for the amides, antimycoplasmal activity of amidines derived from 1 is dependent on the hydrophobic fragmental value of the aromatic nucleus of the amidine moiety. A quantitative structure-activity

  在我们寻找具有抗支原体活性的新化合物的过程中，合成了一系列衍生自1-氨基-3-（2-吡啶基）异喹啉（1）的芳族s。在40 microM铜的存在下，最具活性的化合物在纳摩尔范围内显示出对鸡毒支原体的生长抑制。这些化合物的活性是泰乐菌素的3倍，泰乐菌素是兽医实践中使用的抗支原体治疗剂。在铜的存在下，衍生自1的am的活性是相应酰胺的2-3倍。此外，已经确定对于这些化合物而言，存在2,2'-联吡啶基部分是抗支原体活性的必要先决条件。至于酰胺，衍生自1的am的抗支原体活性取决于the部分的芳香核的疏水片段值。
• [EN] THIAZOLOPYRIDINE COMPOUNDS, COMPOSITIONS AND THEIR USE AS TYK2 KINASE INHIBITORS<br/>[FR] COMPOSÉS DE THIAZOLOPYRIDINE, COMPOSITIONS ET LEUR UTILISATION COMME INHIBITEURS DE LA KINASE TYK2
  申请人：HOFFMANN LA ROCHE

  公开号：WO2015091584A1

  公开（公告）日：2015-06-25

  Provided are thiazolopyridine compounds that are inhibitors of TYK2 kinase, compositions containing these compounds and methods for treating diseases mediated by TYK2 kinase. In particular, provided are compounds of Formula (I), (II) or (III), stereoisomers, tautomers, solvates, prodrugs or pharmaceutically acceptable salts thereof, where X, R0, R1, R2, R3, R4 and R5 are defined herein, pharmaceutical compositions comprising the compound and a pharmaceutically acceptable carrier, adjuvant or vehicle, methods of using the compound or composition in therapy, for example, for treating a disease or condition mediated by TYK2 kinase in a patient.

  提供了一些噻唑吡啶化合物，这些化合物是TYK2激酶的抑制剂，包含这些化合物的组合物以及治疗由TYK2激酶介导的疾病的方法。具体来说，提供了符合Formula (I)、(II)或(III)的化合物，其立体异构体、互变异构体、溶剂合物、前药或其药用可接受的盐，其中X、R0、R1、R2、R3、R4和R5在此有定义，包括该化合物和药用可接受的载体、辅料或溶剂的药物组合物，使用该化合物或组合物进行治疗的方法，例如，用于治疗患有TYK2激酶介导的疾病或症状的患者。
• Electrochemical Trifluoromethoxylation of (Hetero)aromatics with a Trifluoromethyl Source and Oxygen
  作者：Yao Ouyang、Xiu‐Hua Xu、Feng‐Ling Qing

  DOI：10.1002/anie.202114048

  日期：2022.1.17

  A conceptually new trifluoromethoxylation reaction through the combination of readily available trifluoromethylating reagent and oxygen under electrochemical conditions was developed. The synthetic utility of this new protocol is illustrated by the C−H trifluoromethoxylation of (hetero)arenes and biorelevant molecules.

  通过在电化学条件下容易获得的三氟甲基化试剂和氧气的组合，开发了一种概念上新的三氟甲氧基化反应。这种新协议的合成效用通过（杂）芳烃和生物相关分子的 C-H 三氟甲氧基化来说明。