6-甲基-2-氧代-4-硫氧代-1,2,3,4-四氢-嘧啶-5-羧酸乙酯 | 13996-05-9

• 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: 6-甲基-2-氧代-4-硫氧代-1,2,3,4-四氢-嘧啶-5-羧酸乙酯
• 英文名称: 6-methyl-2-oxo-4-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
• 英文别名: ethyl 6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
• CAS: 13996-05-9
• 化学式: C₈H₁₀N₂O₃S
• 分子量: 214.245
• InChiKey: FKWPOCBDNMHKCV-UHFFFAOYSA-N

物化性质

• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  99.5
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2933599090

SDS

Name:	6-Methyl-2-oxo-4-thioxo-1 2 3 4-tetrahydropyrimidine-5-carboxylic Material Safety Data Sheet
Synonym:
CAS:	13996-05-9

Section 1 - Chemical Product MSDS Name:6-Methyl-2-oxo-4-thioxo-1 2 3 4-tetrahydropyrimidine-5-carboxylic Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13996-05-9	6-Methyl-2-oxo-4-thioxo-1,2,3,4-tetrah	97+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13996-05-9: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: Yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 247 - 251 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H10N2O3S
Molecular Weight: 214.24

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13996-05-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Methyl-2-oxo-4-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 13996-05-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13996-05-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13996-05-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  6-甲基-2-氧代-4-硫氧代-1,2,3,4-四氢-嘧啶-5-羧酸乙酯 在 selenium(IV) oxide 、 四(三苯基膦)钯 、 三正丁胺 、 potassium carbonate 、 三氯氧磷 作用下， 以 1,4-二氧六环 、 N-甲基吡咯烷酮 、 水 为溶剂， 反应 13.5h， 生成 ethyl 4-(4-((4-(tert-butoxycarbonyl)piperazin-1-yl)methyl)phenylamino)-6-formyl-2-(4-(methoxycarbonyl)phenyl)pyrimidine-5-carboxylate
  参考文献：
  名称：

  [EN] PYRIMIDO- PYRIDAZINONE COMPOUNDS AND USE THEREOF
  [FR] COMPOSÉS DE PYRIMIDO-PYRIDAZINONE ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  公开号：

  WO2013028818A8
• 作为产物：
  描述：

  (Z)-ethyl 3-amino-2-(ethoxycarbonylcarbamothioyl)but-2-enoate 在 三乙胺 作用下， 以 水 为溶剂， 反应 2.0h， 生成 6-甲基-2-氧代-4-硫氧代-1,2,3,4-四氢-嘧啶-5-羧酸乙酯
  参考文献：
  名称：

  [EN] PYRIMIDO- PYRIDAZINONE COMPOUNDS AND USE THEREOF
  [FR] COMPOSÉS DE PYRIMIDO-PYRIDAZINONE ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  公开号：

  WO2013028818A8

文献信息

• PYRIMIDO-PYRIDAZINONE COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Endo Pharmaceuticals Inc.

  公开号：US20140221315A1

  公开（公告）日：2014-08-07

  The present application provides novel pyrimido-pyridazinone compounds and methods for preparing and using these compounds. These compounds are useful in treating inflammation in patients by administering one or more of the compounds to a patient. In one embodiment, the novel pyrimido-pyridazinone compound is of Formula (I) and R 1 and R 2 are defined herein.

  本申请提供了新型嘧啶并吡啶嗪酮化合物以及制备和使用这些化合物的方法。通过向患者投药一种或多种化合物，这些化合物可用于治疗患者的炎症。在一种实施方式中，新型嘧啶并吡啶嗪酮化合物为公式（I）中的化合物，其中R1和R2在此定义。
• Pyrimido-pyridazinone compounds and methods of use thereof
  申请人：Venkatesan Aranapakam

  公开号：US08729079B2

  公开（公告）日：2014-05-20

  The present application provides novel pyrimido-pyridazinone compounds and methods for preparing and using these compounds. These compounds are useful in treating inflammation in patients by administering one or more of the compounds to a patient. In one embodiment, the novel pyrimido-pyridazinone compound is of Formula (I) and R1 and R2 are defined herein.

  本申请提供了新型嘧啶并吡啶嗪酮化合物及其制备和使用方法。这些化合物通过向患者施用一种或多种化合物来治疗患者的炎症。在一种实施例中，新型嘧啶并吡啶嗪酮化合物为式（I）化合物，其中R1和R2在此定义。
• PYRIMIDO-PYRIDAZINONE COMPOUNDS AND METHODS AND USE THEREOF
  申请人：Asana BioSciences, LLC

  公开号：EP3404029A2

  公开（公告）日：2018-11-21

  The present application provides novel pyrimido-pyridazinone compounds and methods for preparing and using these compounds. These compounds are useful in treating inflammation in patients by administering one or more of the compounds to a patient. In one embodiment, the novel pyrimido-pyridazinone compound is of Formula (I) and R1 and R2 are defined herein.

  本申请提供了新型嘧啶哒嗪酮化合物以及制备和使用这些化合物的方法。通过向患者施用一种或多种化合物，这些化合物可用于治疗患者的炎症。在一个实施方案中，新型嘧啶基哒嗪酮化合物为式(I)，R1和R2在此定义。
• Dlugosz; Dus, Il Farmaco, 1996, vol. 51, # 5, p. 367 - 374
  作者：Dlugosz、Dus

  DOI：——

  日期：——
• Dlugosz, Anna, Acta poloniae pharmaceutica, 1997, vol. 54, # 5, p. 357 - 362
  作者：Dlugosz, Anna

  DOI：——

  日期：——