5-氧代-2,3-二氢-5H-嘧啶并[2,1-B][1,3]噻唑-6-羧酸 | 32084-55-2

• 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: 5-氧代-2,3-二氢-5H-嘧啶并[2,1-B][1,3]噻唑-6-羧酸
• 英文名称: 5-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• 英文别名: 5-Oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid；5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• CAS: 32084-55-2
• 化学式: C₇H₆N₂O₃S
• mdl: MFCD00085018
• 分子量: 198.202
• InChiKey: LNTBEMJFYFIVCQ-UHFFFAOYSA-N

物化性质

• 熔点：
  237 °C
• 沸点：
  381.9±52.0 °C(Predicted)
• 密度：
  1.80±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.285
• 拓扑面积：
  95.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934100090

SDS

Name:	5-Oxo-2 3-dihydro-5H-pyrimido[2 1-b][1 3]thiazole-6-carboxylic acid Material Safety Data Sheet
Synonym:
CAS:	32084-55-2

Section 1 - Chemical Product MSDS Name:5-Oxo-2 3-dihydro-5H-pyrimido[2 1-b][1 3]thiazole-6-carboxylic acid Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
32084-55-2	5-Oxo-2,3-dihydro-5H-pyrimido[2,1-b][1	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# 32084-55-2: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 235 - 238 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: C7H6N2O3S
Molecular Weight: 198

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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# 32084-55-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Oxo-2,3-dihydro-5H-pyrimido[2,1-b][1,3]thiazole-6-carboxylic acid - 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# 32084-55-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 32084-55-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 32084-55-2 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：

  5-氧代-2,3-二氢-5H-嘧啶并[2,1-B][1,3]噻唑-6-羧酸 在 叠氮磷酸二苯酯 、 三乙胺 作用下， 以 苯 为溶剂， 反应 2.0h， 生成 (2,3-Dihydro-5-oxo-5H-thiazolo(3,2-a)pyrimidin-6-yl)carbamic acid propyl ester
  参考文献：
  名称：

  Shridhar, D. R.; Jogibhukta, M.; Joshi, P. P., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1984, vol. 23, # 5, p. 492 - 494

  摘要：

  DOI：
• 作为产物：
  描述：

  5-氧代-2,3-二氢-5H-[1,3]噻唑并-[3,2-a]嘧啶-6-羧酸乙酯 在 甲酸 、 甲烷磺酸 作用下， 反应 5.0h， 生成 5-氧代-2,3-二氢-5H-嘧啶并[2,1-B][1,3]噻唑-6-羧酸
  参考文献：
  名称：

  噻唑烷[3,2- a ]嘧啶的合成与反应

  摘要：

  由1，2-二溴乙烷和取代的2-硫尿嘧啶制备了许多5-和7-氧噻唑烷[3，2- a ]嘧啶。还通过2-氨基噻唑啉和乙氧基亚甲基丙二酸酯的反应合成了5-氧代系列的化合物。所述的5-氧代系列反应中，溴化反应在温和的条件下发生。6-溴-5-氧代化合物与环状仲胺的反应生成电影取代的‡产物。

  DOI：

  10.1039/j39710001527

文献信息

• Chemical compounds
  申请人：——

  公开号：US20030187020A1

  公开（公告）日：2003-10-02

  Provided herein are novel and useful compounds having a tryptase inhibition activity, pharmaceutical compositions comprising such compounds, and methods treating subjects suffering from a condition, disease, or disorder that can be ameliorated by the administration of an inhibitor of tryptase, e.g., asthma and inflammatory diseases, to name only a few.

  本文提供了具有胰蛋白酶抑制活性的新颖和有用化合物，包括含有这些化合物的药物组合物，以及治疗患有可以通过给予胰蛋白酶抑制剂（例如哮喘和炎症性疾病等）而得到改善的疾病、疾病或紊乱的方法。
• Escaping from Flatland: Antimalarial Activity of sp³-Rich Bridged Pyrrolidine Derivatives
  作者：Brian Cox、James Duffy、Victor Zdorichenko、Corentin Bellanger、Jessica Hurcum、Benoît Laleu、Kevin I. Booker-Milburn、Luke D. Elliott、Michael Robertson-Ralph、Christopher J. Swain、Stephen J. Bishop、Irene Hallyburton、Mark Anderson

  DOI：10.1021/acsmedchemlett.0c00486

  日期：2020.12.10

  We utilized synthetic photochemistry to generate novel sp3-rich scaffolds and report the design, synthesis, and biological testing of a diverse series of amides based on the 1-(amino-methyl)-2-benzyl-2-aza-bicyclo[2.1.1]hexane scaffold. Preliminary antimalarial screening of the library provided promising compounds with activity in the 1–5 μM range with an enhanced hit rate. Further evaluation (solubility

  我们利用合成光化学生成了新型富含sp 3 的支架，并报告了基于 1-（氨基-甲基）-2-苄基-2-氮杂-双环 [2.1 .1]己烷支架。该文库的初步抗疟筛选提供了有希望的化合物，其活性范围为 1–5 μM，并具有更高的命中率。所选化合物 ( 9 ) 的进一步评估（溶解度、药物代谢和药代动力学 (DMPK) 和毒性）表明，该系列代表了进一步优化的绝佳机会，该框架为添加独特的矢量定位的额外功能提供了多种机会。
• Synthesis and reactions of thiazolidino[3,2-a]pyrimidines
  作者：G. R. Brown、W. R. Dyson

  DOI：10.1039/j39710001527

  日期：——

  A number of 5- and 7-oxothiazolidino[3,2-a]pyrimidines have been prepared from 1,2-dibromoethane and substituted 2-thiouracils. Compounds of the 5-oxo-series were also synthesised by reaction of 2-aminothiazoline and ethoxymethylenemalonic esters. Amongst reactions of the 5-oxo-series described bromination occurs under mild conditions. Reaction of the 6-bromo-5-oxo-compound with cyclic secondary amines

  由1，2-二溴乙烷和取代的2-硫尿嘧啶制备了许多5-和7-氧噻唑烷[3，2- a ]嘧啶。还通过2-氨基噻唑啉和乙氧基亚甲基丙二酸酯的反应合成了5-氧代系列的化合物。所述的5-氧代系列反应中，溴化反应在温和的条件下发生。6-溴-5-氧代化合物与环状仲胺的反应生成电影取代的‡产物。
• Heterocyclic mutilin esters and their use as antibacterials
  申请人：——

  公开号：US20040058937A1

  公开（公告）日：2004-03-25

  Pleuromutilin compounds of the formula: 1 are of use in anti-bacterial therapy.

  Pleuromutilin化合物的公式为：1在抗菌疗法中有用。
• [EN] THIAZOLO(3,2-A) PYRIMIDINONE AND OTHER HETEROBICYCLIC PYRIMIDINONE COMPOUNDS FOR USE IN MEDICAL THERAPY<br/>[FR] THIAZOLO(3,2-A)PYRIMIDINONE ET AUTRES COMPOSÉS HÉTÉROBICYCLIQUES DE PYRIMIDINONE POUR UTILISATION À DES FINS THÉRAPEUTIQUES
  申请人：LYSOSOMAL THERAPEUTICS INC

  公开号：WO2017040879A1

  公开（公告）日：2017-03-09

  The invention provides heterobicyclic pyrimidinone compounds such as thiazolo[3,2-a]pyrimidinone compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat medical disorders, e.g., Gaucher disease, Parkinson's disease, Lewy body disease, dementia, or multiple system atrophy, in a patient. Exemplary heterobicyclic pyrimidinone compounds described herein include 5-oxo- 2,3-dihydro-5H-hiazolo[3,2-a]pyrimidine-6-carboxarnide compounds.

  该发明提供了异双环嘧啶酮化合物，例如噻唑并[3,2-a]嘧啶酮化合物，含有这种化合物的组合物，医疗工具包，以及使用这种化合物和组合物治疗医学疾病的方法，例如高雪氏病、帕金森病、路易体病、痴呆症或多系统萎缩症。本文描述的示例异双环嘧啶酮化合物包括5-氧代-2,3-二氢-5H-噻唑并[3,2-a]嘧啶-6-羧酰胺化合物。