4-氨基-2-巯基嘧啶-5-羧酸乙酯 | 774-07-2

• 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 - 有机杂环化合物 - 二嗪类
• 中文名称: 4-氨基-2-巯基嘧啶-5-羧酸乙酯
• 中文别名: 4-氨基-2-巯基嘧啶-5-甲基乙酯；2-巯基-4-氨基-5-乙氧甲酰基嘧啶；乙基4-氨基-2-巯基嘧啶-5-甲酸酯；4-氨基-2-硫代嘧啶-5-甲酸乙酯
• 英文名称: ethyl 4-amino-2-mercapto-pyrimidine-5-carboxylate
• 英文别名: ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate；ethyl 4-amino-2-sulfanylpyrimidine-5-carboxylate；2-mercapto-4-amino-5-ethoxycarbonyl-pyrimidine；4-amino-5-ethoxycarbonyl-2-mercaptopyrimidine；ethyl-4-amino-2-thiopyrimidine-5-carboxylate；4-amino-5-carbethoxy-pyrimidine-2-thiol；ethyl 6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylate
• CAS: 774-07-2
• 化学式: C₇H₉N₃O₂S
• mdl: MFCD00023227
• 分子量: 199.233
• InChiKey: DKTWKRWWQKVQQB-UHFFFAOYSA-N

物化性质

• 熔点：
  261-263°C
• 沸点：
  329.7±52.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Predicted)
• 溶解度：
  二甲基亚砜（微溶）
• 稳定性/保质期：
  在常温常压下保持稳定，请避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 危险品标志：
  Xi
• RTECS号：
  UV7720000
• 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
• 储存条件：
  请将容器密封储存于阴凉、干燥处。

SDS

Name:	Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	774-07-2

Section 1 - Chemical Product MSDS Name:Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
774-07-2	Ethyl 4-amino-2-mercaptopyrimidine-5-c	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
Treat symptomatically and supportively.

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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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 774-07-2: 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: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 261 - 263 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: C7H9N3O2S
Molecular Weight: 199.23

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, bases, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 774-07-2: UV7720000 LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 774-07-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 774-07-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 774-07-2 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：

  4-氨基-2-巯基嘧啶-5-羧酸乙酯 以 水 、 甲苯 为溶剂， 反应 25.0h， 生成 4-amino-5-methylcarbamoyl-2-methylthiopyrimidine
  参考文献：
  名称：

  Urleb, Uros; Stanovnik, Branko; Stibilj, Vekoslava, Heterocycles, 1986, vol. 24, # 7, p. 1899 - 1909

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氰基-3-乙氧基丙烯酸乙酯 在 sodium ethanolate 、 溶剂黄146 、 硫脲 作用下， 以 乙醚 、 乙醇 、 水 为溶剂， 以473.3 g (60%)的产率得到4-氨基-2-巯基嘧啶-5-羧酸乙酯
  参考文献：
  名称：

  Heteroalkylamino-substituted bicyclic nitrogen heterocycles

  摘要：

  本发明提供了由以下公式表示的化合物：其中R1、R2、R3、R4和n如发明总结中定义；以及单个异构体、外消旋或非外消旋异构体混合物，以及药用可接受的盐。本发明进一步涉及包含这些化合物的药物组合物、它们作为治疗剂的使用方法以及它们的制备方法。

  公开号：

  US06451804B1

文献信息

• Bicyclic nitrogen heterocycles
  申请人：Hoffmann-La Roche Inc.

  公开号：US06150373A1

  公开（公告）日：2000-11-21

  Amino-substituted dihydropyrimido[4,5-d]pyrimidinones of the formula in which R.sup.1 represents hydrogen, lower alkyl, aryl, aryl-lower alkyl, heteroaryl, heteroaryl-lower alkyl, lower cycloalkyl or lower cycloalkyl-lower alkyl, R.sup.2 represents lower alkyl, aryl, aryl-lower alkyl, heteroaryl, heteroaryl-lower alkyl, lower cycloalkyl or lower cycloalkyl-lower alkyl, and R.sup.3 represents hydrogen, lower alkyl, aryl, aryl-lower alkyl, heteroaryl, heteroaryl-lower alkyl, lower cycloalkyl, lower cycloalkenyl or lower cycloalkyl-lower alkyl, and pharmaceutically acceptable salts thereof are protein kinase inhibitors. They can be used in the treatment or prophylaxis of inflammatory, immunological, oncological, bronchopulmonary, dermatological and cardiovascular disorders, in the treatment of asthma, central nervous system disorders or diabetic complications or for the prevention of graft rejection following transplant surgery.

  氨基取代的二氢嘧啶[4,5-d]嘧啶酮的公式，其中R.sup.1代表氢，低级烷基，芳基，芳基-低级烷基，杂芳基，杂芳基-低级烷基，低级环烷基或低级环烷基-低级烷基，R.sup.2代表低级烷基，芳基，芳基-低级烷基，杂芳基，杂芳基-低级烷基，低级环烷基或低级环烷基-低级烷基，R.sup.3代表氢，低级烷基，芳基，芳基-低级烷基，杂芳基，杂芳基-低级烷基，低级环烷基，低级环烯基或低级环烷基-低级烷基，以及药用可接受的盐，它们是蛋白激酶抑制剂。它们可用于治疗或预防炎症、免疫、肿瘤、支气管肺、皮肤和心血管疾病，在治疗哮喘、中枢神经系统疾病或糖尿病并发症，或用于预防移植手术后的移植物排斥反应。
• PYRIDO PYRIMIDINES
  申请人：Anderson Kevin

  公开号：US20120184542A1

  公开（公告）日：2012-07-19

  Compounds of formula and pharmaceutically acceptable salts thereof are described, as well as the pharmaceutical compositions containing said compounds and their pharmaceutically acceptable salts, and the use of said compounds and pharmaceutical compositions for the treatment, control or amelioration of proliferative diseases, including cancer, Down syndrome or early onset Alzheimer's disease.

  具有该公式的化合物以及它们的药用可接受盐被描述，以及包含所述化合物及其药用可接受盐的药物组合物，以及所述化合物和药物组合物用于治疗、控制或改善增生性疾病，包括癌症、唐氏综合症或早发性阿尔茨海默病的使用。
• Pyrimidinecarboxamide derivatives and their use as anti-inflammatory agents
  申请人：UCB SA

  公开号：US07176310B1

  公开（公告）日：2007-02-13

  This invention is directed to compound of the following formula (I): wherein R1, R2, R3 and R4 are as described herein. These compounds and pharmaceutical compositions containing the compounds are useful in treating inflammatory disorders in mammals.

  这项发明涉及以下式（I）的化合物：其中R1、R2、R3和R4如本文所述。这些化合物和含有这些化合物的药物组合物在治疗哺乳动物的炎症性疾病方面是有用的。
• Alkylamino-substituted bicyclic nitrogen heterocycles
  申请人：Syntex (U.S.A.) LLC

  公开号：US06642241B1

  公开（公告）日：2003-11-04

  Alkylamino-substituted dihydropyrimido[4,5-d]pyrimidinone derivatives are provided which are useful as inhibitors of p38, along with a process for their manufacture and pharmaceutical preparations containing them.

  提供了烷基氨基取代的二氢嘧啶[4,5-d]嘧啶酮衍生物，这些衍生物可用作p38的抑制剂，以及它们的制备过程和含有它们的药物制剂。
• P-38 kinase inhibitors
  申请人：Lang Hengyuan

  公开号：US20050020590A1

  公开（公告）日：2005-01-27

  Compounds and compositions for modulating the activity of p38 kinases are provided, including p38α and p38β kinase. Methods for treating, preventing or ameliorating one or more symptoms of a p38 kinase mediated disease or disorder are also provided.

  提供了用于调节p38激酶活性的化合物和组合物，包括p38α和p38β激酶。还提供了用于治疗、预防或缓解p38激酶介导的疾病或紊乱的一种或多种症状的方法。