4,4,4-三氟-1-(1,3-噻唑-2-)丁烷-1,3-二酮 - CAS号 306935-40-0

物化性质

沸点：

118-119/15mm

计算性质

辛醇/水分配系数(LogP)：

1.9
重原子数：

14
可旋转键数：

3
环数：

1.0
sp3杂化的碳原子比例：

0.29
拓扑面积：

75.3
氢给体数：

0
氢受体数：

7

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：

2934100090

SDS

SDS：dd176a350863aeeb77c476703e6c0687

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Name:	4 4 4-Trifluoro-1-(1 3-thiazol-2-yl)butane-1 3-dione 95+% Material Safety Data Sheet
Synonym:	3-(Thiazol-2-ylcarbonyl)-1,1,1-trifluoroaceton
CAS:	306935-40-0

Section 1 - Chemical Product MSDS Name:4 4 4-Trifluoro-1-(1 3-thiazol-2-yl)butane-1 3-dione 95+% Material Safety Data Sheet
Synonym:3-(Thiazol-2-ylcarbonyl)-1,1,1-trifluoroaceton

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306935-40-0	4,4,4-Trifluoro-1-(1,3-thiazol-2-yl)bu	95+%	unlisted

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

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.

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.

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.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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.

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# 306935-40-0: 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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 118 - 119 deg C @15mmHg
Freezing/Melting Point: Not available.
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: C7H4F3NO2S
Molecular Weight: 223

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, acrid smoke and fumes, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306935-40-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4,4,4-Trifluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION

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

Section 14 - TRANSPORT INFORMATION

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

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# 306935-40-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306935-40-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306935-40-0 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

4,4,4-三氟-1-(1,3-噻唑-2-)丁烷-1,3-二酮在三乙烯二胺、 potassium hydroxide 作用下，以乙醇、水、 N,N-二甲基甲酰胺为溶剂，生成 [3-Amino-6-thiazol-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-morpholino-methanone

参考文献：

名称：

Discovery and structure–activity relationships study of novel thieno[2,3-b]pyridine analogues as hepatitis C virus inhibitors

摘要：

Current treatment for hepatitis C is barely satisfactory, there is an urgent need to develop novel agents for combating hepatitis C virus infection. This study discovered a new class of thieno[ 2,3-b] pyridine derivatives as HCV inhibitors. First, a hit compound characterized by a thienopyridine core was identified in a cell-based screening of our privileged small molecule library. And then, structure activity relationship study of the hit compound led to the discovery of several potent compounds without obvious cytotoxicity in vitro (12c, EC50 = 3.3 mu M, SI > 30.3, 12b, EC50 = 3.5 mu M, SI > 28.6, 10l, EC50 = 3.9 mu M, SI > 25.6, 12o, EC50 = 4.5 mu M, SI > 22.2, respectively). Although the mechanism of them had not been clearly elucidated, our preliminary optimization of this class of compounds had provided us a start point to develop new anti-HCV agents. (C) 2014 Elsevier Ltd. All rights reserved.

DOI：

10.1016/j.bmcl.2014.01.075
作为产物：

描述：

2-乙酰基噻唑、三氟乙酸乙酯在 sodium methylate 作用下，以四氢呋喃、甲醇为溶剂，生成 4,4,4-三氟-1-(1,3-噻唑-2-)丁烷-1,3-二酮

参考文献：

名称：

Discovery and structure–activity relationships study of novel thieno[2,3-b]pyridine analogues as hepatitis C virus inhibitors

摘要：

Current treatment for hepatitis C is barely satisfactory, there is an urgent need to develop novel agents for combating hepatitis C virus infection. This study discovered a new class of thieno[ 2,3-b] pyridine derivatives as HCV inhibitors. First, a hit compound characterized by a thienopyridine core was identified in a cell-based screening of our privileged small molecule library. And then, structure activity relationship study of the hit compound led to the discovery of several potent compounds without obvious cytotoxicity in vitro (12c, EC50 = 3.3 mu M, SI > 30.3, 12b, EC50 = 3.5 mu M, SI > 28.6, 10l, EC50 = 3.9 mu M, SI > 25.6, 12o, EC50 = 4.5 mu M, SI > 22.2, respectively). Although the mechanism of them had not been clearly elucidated, our preliminary optimization of this class of compounds had provided us a start point to develop new anti-HCV agents. (C) 2014 Elsevier Ltd. All rights reserved.

DOI：

10.1016/j.bmcl.2014.01.075

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文献信息

AZOLE INHIBITORS OF CYTOKINE PRODUCTION

申请人：——

公开号：US20010044445A1

公开（公告）日：2001-11-22

Compounds having the formula 1 are useful for treating diseases that are prevented by or ameliorated with Interleukin-2, Interleukin-4, or Interleukin-5 production inhibitors.

具有以下化学式的化合物对于治疗由白细胞介素-2、白细胞介素-4或白细胞介素-5产生抑制剂预防或改善的疾病是有用的。
[EN] COMPOSITIONS AND METHODS OF MODULATING SHORT-CHAIN DEHYDROGENASE ACTIVITY<br/>[FR] COMPOSITIONS ET PROCÉDÉS DE MODULATION DE L'ACTIVITÉ DE LA DÉSHYDROGÉNASE À CHAÎNE COURTE

申请人：UNIV CASE WESTERN RESERVE

公开号：WO2018145080A1

公开（公告）日：2018-08-09

Compounds and methods of modulating 15-PGDH activity, modulating tissue prostaglandin levels, treating disease, diseases disorders, or conditions in which it is desired to modulate 15-PGDH activity and/or prostaglandin levels include 15-PGDH inhibitors described herein.

调节15-PGDH活性、调节组织前列腺素水平、治疗疾病、疾病障碍或需要调节15-PGDH活性和/或前列腺素水平的情况的化合物和调节方法包括本文所描述的15-PGDH抑制剂。
O'Connor, Matthew J.; Boblak, Kenneth N.; Topinka, Michael J., Journal of the American Chemical Society, 2010, vol. 132, p. 3266 - 3267

作者：O'Connor, Matthew J.、Boblak, Kenneth N.、Topinka, Michael J.、Kindelin, Patrick J.、Briski, Jason M.、et al.

DOI：——

日期：——
COMPOSITIONS AND METHODS OF MODULATING SHORT-CHAIN DEHYDROGENASE

申请人：CASE WESTERN RESERVE UNIVERSITY

公开号：US20200095206A1

公开（公告）日：2020-03-26

Compounds and methods of modulating 15-PGDH activity, modulating tissue prostaglandin levels, treating disease, diseases disorders, or conditions in which it is desired to modulate 15-PGDH activity and/or prostaglandin levels include 15-PGDH inhibitors described herein.
Discovery and structure–activity relationships study of novel thieno[2,3-b]pyridine analogues as hepatitis C virus inhibitors

作者：Ning-Yu Wang、Wei-Qiong Zuo、Ying Xu、Chao Gao、Xiu-Xiu Zeng、Li-Dan Zhang、Xin-Yu You、Cui-Ting Peng、Yang Shen、Sheng-Yong Yang、Yu-Quan Wei、Luo-Ting Yu

DOI：10.1016/j.bmcl.2014.01.075

日期：2014.3

Current treatment for hepatitis C is barely satisfactory, there is an urgent need to develop novel agents for combating hepatitis C virus infection. This study discovered a new class of thieno[ 2,3-b] pyridine derivatives as HCV inhibitors. First, a hit compound characterized by a thienopyridine core was identified in a cell-based screening of our privileged small molecule library. And then, structure activity relationship study of the hit compound led to the discovery of several potent compounds without obvious cytotoxicity in vitro (12c, EC50 = 3.3 mu M, SI > 30.3, 12b, EC50 = 3.5 mu M, SI > 28.6, 10l, EC50 = 3.9 mu M, SI > 25.6, 12o, EC50 = 4.5 mu M, SI > 22.2, respectively). Although the mechanism of them had not been clearly elucidated, our preliminary optimization of this class of compounds had provided us a start point to develop new anti-HCV agents. (C) 2014 Elsevier Ltd. All rights reserved.

4,4,4-三氟-1-(1,3-噻唑-2-)丁烷-1,3-二酮 | 306935-40-0

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

文献信息

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