甲基3-氨基-4-苯基-5-(三氟甲基)-2-噻吩羧酸酯 | 256353-38-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 甲基3-氨基-4-苯基-5-(三氟甲基)-2-噻吩羧酸酯
• 英文名称: Methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• CAS: 256353-38-5
• 化学式: C₁₃H₁₀F₃NO₂S
• mdl: MFCD00832742
• 分子量: 301.289
• InChiKey: FYUVISRLFPIWPP-UHFFFAOYSA-N

物化性质

• 熔点：
  119 °C

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.153
• 拓扑面积：
  80.6
• 氢给体数：
  1
• 氢受体数：
  7

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：
  2934999090

SDS

Name:	Methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate Material Safety Data Sheet
Synonym:
CAS:	256353-38-5

Section 1 - Chemical Product MSDS Name:Methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
256353-38-5	Methyl 3-amino-4-phenyl-5-(trifluorome	95+%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 256353-38-5: 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: 119 - 122 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: C13H10F3NO2S
Molecular Weight: 301

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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, bases.
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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 256353-38-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 256353-38-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 256353-38-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 256353-38-5 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：

  甲基3-氨基-4-苯基-5-(三氟甲基)-2-噻吩羧酸酯 在 三乙胺 作用下， 以 二氯甲烷 、 水 、 异丙醇 为溶剂， 生成 5-[4-oxo-7-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1H-thieno[3,2-d]pyrimidin-3-yl]pentanoic acid
  参考文献：
  名称：

  ANT-LIGANDS MOLECULES AND BIOLOGICAL APPLICATIONS

  摘要：

  该发明涉及具有取代氮杂环A的分子ANT配体，其中—A是具有以下式I的取代吡嗪酮：其中R1是—(CH2)n—CO—OH;—(CH2)n—CO—OR;—(CH2)n—CO—NHR;—(CH2)n—CO—N(R, R′);—(CH2)n—OH;—(CH2)n—OR;—(CH2)n—OAr;—(CH2)n—C(R,R′)—(CH2)n—OH，上述基团中的R和R′相同或不同，代表H或C1-C12烷基或环烷基基团；Ar是苯基或Het.，Het.代表一个杂原子为N、S和O的杂环基团，所述苯基或杂环基团可以选择性地被一个或多个原子、基团或基团取代，所选基团包括卤原子如Cl、Br、I，或卤代基团如—CCl3或—CF3；一个或多个—OH、—OR、—COOH或—COOR基团；苯基；线性或支链的C1-C12烷基基团；—NH—COR；或—CN；这些基团可以占据苯基或杂环基团上的相同或不同位置；线性或支链的C1-C12烷基基团；线性或支链的C2-C12亚烯基基团；—(CH2)n—C3-C6环烷基基团；—(CH2)nAr或—(CH2)nHet.；—(CH2)n—NH—CO—R；—(CH2)n—NH2；—(CH2)n—N(R,R′)；—(CH2)n—NH—CO—OH；—(CH2)n—NH—CO—OR；—NH—(CH2)n—CO—OH；—NH—(CH2)n—CO—OR；R2是—(CH2)n-Ar，Ar如上定义，可以选择性地被如上定义取代；线性或支链的C1-C12烷基或C2-C12亚烯基基团，带有一个或多个双键；—(CH2)n—OH；—(CH2)n—OR；—(CH2)n—CO—Het；—(CH2)n—NH—CO—R；—(CH2)n—NH2；—(CH2)n—N(R,R′)；—(CH2)n—CO—OH；—(CH2)n—CO—OR；线性或支链的C1-C12烷基基团；—(CH2)n—C(R)=CH—C(R)=CH2；R3形成一个苯基或与吡嗪酮残基的两个相邻碳原子形成杂环的紧凑基团，所述紧凑基团可以选择性地被如上定义的Ar和Het取代；和/或紧凑为一个环己基或氧杂环基团，进一步可以选择性地被如上定义的Ar取代；n为0或1到5的整数；或A是具有以下式II的取代吡嗪：其中R4是一个—CO—NH—Ar基团，可以选择性地被如上定义取代；R5形成一个苯基或杂环基团，紧凑到吡嗪残基的两个相邻碳基团，所述苯基或杂环基团可以选择性地被如上定义取代，Ar如上定义，关于式I的定义；或A是具有以下式III的取代吡啶基团：其中，Ar和R2如上定义，关于式I的定义。

  公开号：

  US20110086865A1

文献信息

• Cyclic N-Hydroxy Imides as Inhibitors of Flap Endonuclease and Uses Thereof
  申请人：Tumey Lawrence N.

  公开号：US20080287465A1

  公开（公告）日：2008-11-20

  Acrylic n-hydroxy imides and their use in pharmaceutical compositions and in the inhibition of flap endonuclease are disclosed.

  本发明揭示了丙烯酸n-羟基亚酰亚胺及其在制药组合物和抑制皱褶内切酶方面的应用。
• US7947691B2
  申请人：——

  公开号：US7947691B2

  公开（公告）日：2011-05-24
• US8809346B2
  申请人：——

  公开号：US8809346B2

  公开（公告）日：2014-08-19
• US9657031B2
  申请人：——

  公开号：US9657031B2

  公开（公告）日：2017-05-23
• [EN] CYCLIC N-HYDROXY IMIDES AS INHIBITORS OF FLAP ENDONUCLEASE AND USES THEREOF<br/>[FR] N-HYDROXY-IMIDES SERVANT D'INHIBITEURS DE LA FLAP-ENDONUCLEASE ET LEURS UTILISATIONS
  申请人：ATHERSYS INC

  公开号：WO2006014647A2

  公开（公告）日：2006-02-09

  Acylic n-hydroxy imides and their use in pharmaceutical compositions and in the inhibition of flap endonuclease are disclosed.