6-氨基-5-溴-2-(乙基硫代)嘧啶-4-醇 | 77708-90-8

• 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 - 有机硫化合物 - 硫醚类
• 中文名称: 6-氨基-5-溴-2-(乙基硫代)嘧啶-4-醇
• 英文名称: 4-amino-5-bromo-2-ethylthio-6-hydroxypyrimidine
• 英文别名: 6-Amino-5-bromo-2-(ethylthio)pyrimidin-4-ol；4-amino-5-bromo-2-ethylsulfanyl-1H-pyrimidin-6-one
• CAS: 77708-90-8
• 化学式: C₆H₈BrN₃OS
• 分子量: 250.119
• InChiKey: YPOIPHVGZOUXQT-UHFFFAOYSA-N

物化性质

• 熔点：
  300 °C
• 沸点：
  295.8±50.0 °C(Predicted)
• 密度：
  1.91±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  92.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933599090

SDS

Name:	6-Amino-5-bromo-2-(ethylthio)pyrimidin-4-ol 97% Material Safety Data Sheet
Synonym:
CAS:	77708-90-8

Section 1 - Chemical Product MSDS Name:6-Amino-5-bromo-2-(ethylthio)pyrimidin-4-ol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
77708-90-8	6-Amino-5-bromo-2-(ethylthio)pyrimidin	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# 77708-90-8: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 300 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: C6H8BrN3OS
Molecular Weight: 250.11

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 77708-90-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Amino-5-bromo-2-(ethylthio)pyrimidin-4-ol - 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
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# 77708-90-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 77708-90-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 77708-90-8 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-氨基-5-溴-2-(乙基硫代)嘧啶-4-醇 在 sodium hydroxide 作用下， 以 水 、 二甲基亚砜 为溶剂， 反应 9.5h， 生成 4-amino-2-ethylthio-6-hydroxypyrimidine-5-thiol
  参考文献：
  名称：

  研究杂环系列。十八。4-氨基嘧啶化学在1,4,7,9-四氮杂苯并[ b ]吩噻嗪合成中的应用

  摘要：

  据报道由4-氨基嘧啶合成1,4,7,9-四氮杂苯并[ b ]吩噻嗪环系统。通过将4-氨基嘧啶转化为相应的5-硫氰酸根衍生物，然后水解并随后用2,3-二氯喹喔啉处理，获得了该新的杂环。通过使用合适的取代起始原料获得了几种衍生物。用硝酸和硫酸混合硝化得到相应的13-硝基衍生物。光谱分析与分配的结构一致。

  DOI：

  10.1002/jhet.5570170747
• 作为产物：
  描述：

  6-氨基-2-(乙基硫代)-1H-嘧啶-4-酮 在 溴 、 碳酸氢钠 作用下， 以 甲醇 、 水 为溶剂， 以95%的产率得到6-氨基-5-溴-2-(乙基硫代)嘧啶-4-醇
  参考文献：
  名称：

  研究杂环系列。十八。4-氨基嘧啶化学在1,4,7,9-四氮杂苯并[ b ]吩噻嗪合成中的应用

  摘要：

  据报道由4-氨基嘧啶合成1,4,7,9-四氮杂苯并[ b ]吩噻嗪环系统。通过将4-氨基嘧啶转化为相应的5-硫氰酸根衍生物，然后水解并随后用2,3-二氯喹喔啉处理，获得了该新的杂环。通过使用合适的取代起始原料获得了几种衍生物。用硝酸和硫酸混合硝化得到相应的13-硝基衍生物。光谱分析与分配的结构一致。

  DOI：

  10.1002/jhet.5570170747

文献信息

• Gaafar; Aly; Abu-Zied, Khadiga M., Egyptian Journal of Chemistry, 2016, vol. 59, # 5, p. 779 - 797
  作者：Gaafar、Aly、Abu-Zied, Khadiga M.、Abdel-Rahman, Asmaa E.、Helmy

  DOI：——

  日期：——
• OKAFOR C. O., J. HETEROCYCL. CHEM., 1980, 17, NO 7, 1587-1592
  作者：OKAFOR C. O.

  DOI：——

  日期：——
• Studies in the heterocyclic series. XVIII. Utilization of 4-aminopyrimidine chemistry in 1,4,7,9-tetraazabenzo[<i>b</i>]phenothiazine synthesis
  作者：Charles O. Okafor

  DOI：10.1002/jhet.5570170747

  日期：1980.11

  The synthesis of 1,4,7,9-tetraazabenzo[b]phenothiazine ring system from 4-aminopyrimidine is reported. This new heterocyclic ring was obtained by converting a 4-aminopyrimidine to the corresponding 5-thiocyanato derivative followed by hydrolysis and subsequent treatment with 2,3-dichloroquinoxaline. Several derivatives were obtained by using suitable substituted starting materials. Nitration with mixed

  据报道由4-氨基嘧啶合成1,4,7,9-四氮杂苯并[ b ]吩噻嗪环系统。通过将4-氨基嘧啶转化为相应的5-硫氰酸根衍生物，然后水解并随后用2,3-二氯喹喔啉处理，获得了该新的杂环。通过使用合适的取代起始原料获得了几种衍生物。用硝酸和硫酸混合硝化得到相应的13-硝基衍生物。光谱分析与分配的结构一致。