4-甲基-2-吗啉嘧啶-5-羧酸乙酯 | 78318-44-2

• 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-甲基-2-吗啉嘧啶-5-羧酸乙酯
• 英文名称: 4-Methyl-2-morpholino-pyrimidin-5-carbonsaeure-ethylester
• 英文别名: Ethyl 4-methyl-2-morpholinopyrimidine-5-carboxylate；ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
• CAS: 78318-44-2
• 化学式: C₁₂H₁₇N₃O₃
• mdl: MFCD08131933
• 分子量: 251.285
• InChiKey: RXGOAHHHDBIXSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.583
• 拓扑面积：
  64.6
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 4-methyl-2-morpholinopyrimidine-5-carboxylate
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: Ethyl 4-methyl-2-morpholinopyrimidine-5-carboxylate
CAS number: 78318-44-2

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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: C12H17N3O3
Molecular weight: 251.3

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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-甲基-2-吗啉嘧啶-5-羧酸乙酯 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 2-morpholino-6-phenethyl-5,6-dihydropyrido[4,3-d]pyrimidin-5-one
  参考文献：
  名称：

  Annulation of a pyridine ring with vicinal ethoxycarbonyl(methyl)pyrimidines

  摘要：

  研究了 5-乙氧羰基-4-甲基嘧啶和 7-甲基-6-乙氧羰基[1,2,4]三唑并[1,5-a]嘧啶衍生物的吡啶annulation。

  DOI：

  10.1007/s11172-009-0273-2
• 作为产物：
  描述：

  乙酰乙酸乙酯 在 sodium methylate 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 13.0h， 生成 4-甲基-2-吗啉嘧啶-5-羧酸乙酯
  参考文献：
  名称：

  Optimisation of pharmacokinetic properties in a neutral series of 11β-HSD1 inhibitors

  摘要：

  11 beta-HSD1 is increasingly seen as an attractive target for the treatment of type II diabetes and other elements of the metabolic syndrome. In this program of work we describe how a series of neutral 2-thioalkyl-pyridine 11 beta-HSD1 inhibitors were optimized in terms of their pharmacokinetic properties to give compounds with excellent bioavailability in both rat and dog through a core change to pyrimidine. A potential reactive metabolite issue with 4-thioalkyl-pyrimidines was circumvented by a switch from sulfur to carbon substitution. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.070

文献信息

• Kristen, Helmut; Raddatz, Marianne, Zeitschrift fur Chemie, 1981, vol. 21, # 3, p. 101
  作者：Kristen, Helmut、Raddatz, Marianne

  DOI：——

  日期：——
• KRISTEN H.; RADDATZ M., Z. CHEM., 1981, 21, NO 3, 101
  作者：KRISTEN H.、 RADDATZ M.

  DOI：——

  日期：——
• Optimisation of pharmacokinetic properties in a neutral series of 11β-HSD1 inhibitors
  作者：James S. Scott、Adrian L. Gill、Linda Godfrey、Sam D. Groombridge、Amanda Rees、John Revill、Paul Schofield、Pernilla Sörme、Andrew Stocker、John G. Swales、Paul R.O. Whittamore

  DOI：10.1016/j.bmcl.2012.08.070

  日期：2012.11

  11 beta-HSD1 is increasingly seen as an attractive target for the treatment of type II diabetes and other elements of the metabolic syndrome. In this program of work we describe how a series of neutral 2-thioalkyl-pyridine 11 beta-HSD1 inhibitors were optimized in terms of their pharmacokinetic properties to give compounds with excellent bioavailability in both rat and dog through a core change to pyrimidine. A potential reactive metabolite issue with 4-thioalkyl-pyrimidines was circumvented by a switch from sulfur to carbon substitution. (C) 2012 Elsevier Ltd. All rights reserved.
• Annulation of a pyridine ring with vicinal ethoxycarbonyl(methyl)pyrimidines
  作者：Kh. S. Shikhaliev、A. Yu. Potapov、E. L. Polukhin、A. I. Slivkin

  DOI：10.1007/s11172-009-0273-2

  日期：2009.9

  Pyridoannulation of 5-ethoxycarbonyl-4-methylpyrimidine and 7-methyl-6-ethoxy-carbonyl[1,2,4]triazolo[1,5-a]pyrimidine derivatives has been studied.

  研究了 5-乙氧羰基-4-甲基嘧啶和 7-甲基-6-乙氧羰基[1,2,4]三唑并[1,5-a]嘧啶衍生物的吡啶annulation。