5-甲基-6-苯基噻吩[2,3-D]嘧啶-4-醇 | 306934-76-9

• 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 - 噻吩并嘧啶酮衍生物
• 中文名称: 5-甲基-6-苯基噻吩[2,3-D]嘧啶-4-醇
• 中文别名: 5-甲基-6-苯基噻吩并[2,3-D]嘧啶-4-醇
• 英文名称: 5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• 英文别名: 5-methyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one；5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-ol
• CAS: 306934-76-9
• 化学式: C₁₃H₁₀N₂OS
• mdl: MFCD01935060
• 分子量: 242.301
• InChiKey: CTVQYCYDAHDMBF-UHFFFAOYSA-N

物化性质

• 熔点：
  247-249

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.076
• 拓扑面积：
  69.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

SDS

Name:	5-Methyl-6-phenylthieno[2 3-d]pyrimidin-4-ol 97% Material Safety Data Sheet
Synonym:	4-Hydroxy-5-methyl-6-phenylthienol[2,3-d]pyrimidin
CAS:	306934-76-9

Section 1 - Chemical Product MSDS Name:5-Methyl-6-phenylthieno[2 3-d]pyrimidin-4-ol 97% Material Safety Data Sheet
Synonym:4-Hydroxy-5-methyl-6-phenylthienol[2,3-d]pyrimidin

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306934-76-9	5-Methyl-6-phenylthieno[2,3-d]pyrimidi	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# 306934-76-9: 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: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 247 - 249 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: C13H10N2OS
Molecular Weight: 242

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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.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306934-76-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methyl-6-phenylthieno[2,3-d]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# 306934-76-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306934-76-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306934-76-9 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：

  5-甲基-6-苯基噻吩[2,3-D]嘧啶-4-醇 在 potassium fluoride dihydrate 、 三氯氧磷 作用下， 以 二甲基亚砜 为溶剂， 反应 5.25h， 生成
  参考文献：
  名称：

  人法呢基焦磷酸合酶基于硫代嘧啶的单膦酸酯（ThP-MP）抑制剂的药理学定位。

  摘要：

  人法呢基焦磷酸合酶（hFPPS）是甲羟戊酸途径中的关键调节酶，催化C-15异戊二烯类法呢基焦磷酸（FPP）的生物合成。FPP在执行大量细胞功能的小GTP酶的翻译后异戊烯化中起关键作用。尽管hFPPS是溶骨性疾病的公认治疗靶标，但目前可用的双膦酸酯类药物表现出不良的细胞摄取能力，并分布到非骨骼组织中。最近的药物发现工作主要集中在hFPPS的变构抑制和发现潜在用于治疗非骨骼疾病的非双膦酸酯药物上。一系列基于硫代嘧啶的单膦酸酯（ThP-MPs）的先导性优化导致鉴定出具有纳摩尔浓度抑制hFPPS的类似物。它们与酶的变构口袋的相互作用通过晶体学表征，并且结果提供了对变构抑制的药效团要求的进一步见解。

  DOI：

  10.1021/acs.jmedchem.6b01888
• 作为产物：
  描述：

  2-氨基-4-甲基-5-苯基-噻吩-3-甲酰胺 、 原甲酸三乙酯 反应 12.0h， 以85%的产率得到5-甲基-6-苯基噻吩[2,3-D]嘧啶-4-醇
  参考文献：
  名称：

  Thieno[2,3-d]pyrimidine als Glutamatantagonisten

  摘要：

  尽管Kainat受体在大脑中的功能目前尚未完全阐明，但它们在文献中越来越多地被定义为开发新型抗癫痫药物的新靶点。我们合成的噻吩并嘧啶类化合物被检测了其对Kainat受体亚型GluR5和GluR6的拮抗作用。效果最佳的是一种4-乙氧基噻吩并[2,3-d]嘧啶，它在GluR6受体上的IC50值为68 μM。

  DOI：

  10.1691/ph.2008.8600

文献信息

• Efficient Synthesis of14C-Labeled 1H-Pyrazolo[3,4-d]pyrimidine and Related [4.3.0]-Bicyclic Pyrimidino Systems
  作者：Jonathan Z. Ho、Kyle R. Van Arsdale、Matthew P. Braun

  DOI：10.1002/hlca.200890102

  日期：2008.5

  the readily available labeled starting material, sodium [14C]formate, has been developed with a good overall yield. This new method was proven to be general in the preparation of other related [4.3.0]heterocycles containing N, O, and S atoms. A concise synthesis of a model compound, 8-aza-7-deaza-5′-[14C]noraristeromycin, was achieved utilizing this methodology as a key step.

  为了支持旨在发现嘌呤相关抗癌药物候选物的研究计划，已开发了一种以易于获得的标记起始原料[ 14 C]甲酸钠为原料进行吡唑并嘧啶14 C标记的方法，该方法具有较高的总收率。事实证明，这种新方法在制备其他包含N，O和S原子的相关[4.3.0]杂环中是通用的。利用此方法作为关键步骤，可以完成模型化合物8-aza-7-deaza-5'-[ 14 C] noraristeromycin的简明合成。