2-三氟甲基-4-羟基-8-氟喹啉 | 31009-31-1

• 物质功能分类: 医药中间体 - 杂环化合物 - 喹啉类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 中文名称: 2-三氟甲基-4-羟基-8-氟喹啉
• 中文别名: 8-氟-4-羟基-2-(三氟甲基)喹啉；8-氟-4-羟基-2-三氟甲基喹啉
• 英文名称: 8-fluoro-2-(trifluoromethyl)-4-quinolinone
• 英文别名: 8-Fluoro-4-hydroxy-2-(trifluoromethyl)quinoline；8-fluoro-2-(trifluoromethyl)-1H-quinolin-4-one
• CAS: 31009-31-1
• 化学式: C₁₀H₅F₄NO
• mdl: MFCD12147918
• 分子量: 231.149
• InChiKey: UQFKMXKVHWMPPC-UHFFFAOYSA-N

物化性质

• 熔点：
  111 °C
• 沸点：
  302.9±37.0 °C(Predicted)
• 密度：
  1.511±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，也未有已知危险反应。避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933499090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Name:	8-Fluoro-2-(trifluoromethyl)quinolin-4-ol 97% Material Safety Data Sheet
Synonym:	8-Fluoro-4-hydroxy-2-(trifluoromethyl)quinolin
CAS:	31009-31-1

Section 1 - Chemical Product MSDS Name:8-Fluoro-2-(trifluoromethyl)quinolin-4-ol 97% Material Safety Data Sheet
Synonym:8-Fluoro-4-hydroxy-2-(trifluoromethyl)quinolin

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
31009-31-1	8-Fluoro-2-(trifluoromethyl)quinolin-4	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# 31009-31-1: 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: 110 - 115 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: C10H5F4NO
Molecular Weight: 231

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 31009-31-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
8-Fluoro-2-(trifluoromethyl)quinolin-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# 31009-31-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 31009-31-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 31009-31-1 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：

  2-三氟甲基-4-羟基-8-氟喹啉 在 三溴氧磷 作用下， 反应 2.0h， 以81%的产率得到4-bromo-8-fluoro-2-(trifluoromethyl)quinoline
  参考文献：
  名称：

  2-（三氟甲基）喹啉酮的选择性和高效结构制备

  摘要：

  苯胺与 Et 4,4,4-三氟乙酰乙酸酯之间的酸催化环化-缩合反应得到 1,4-二氢-2-三氟甲基-4H-4-喹啉酮，可轻松转化为 4-溴-2-（三氟甲基）喹啉。当用丁基锂处理时，它们进行卤素/金属交换，生成 2-三氟甲基-4-喹啉基锂，和氢/金属交换，当用二异丙基氨基锂处理时生成 4-溴-2-三氟甲基-3-喹啉基锂。后一种中间体的捕获提供了 3 官能化的产物，可以通过溴原子的亲电取代进一步加工。这些调查产生了一些意想不到的发现，最值得注意的是前所未有的支撑效应和违反直觉的卤素反应性。[在 SciFinder (R) 上]

  DOI：

  10.1002/ejoc.200390217
• 作为产物：
  描述：

  2-氟苯胺 、 三氟乙酰乙酸乙酯 在 PPA 作用下， 反应 2.0h， 以79%的产率得到2-三氟甲基-4-羟基-8-氟喹啉
  参考文献：
  名称：

  2-（三氟甲基）喹啉酮的选择性和高效结构制备

  摘要：

  苯胺与 Et 4,4,4-三氟乙酰乙酸酯之间的酸催化环化-缩合反应得到 1,4-二氢-2-三氟甲基-4H-4-喹啉酮，可轻松转化为 4-溴-2-（三氟甲基）喹啉。当用丁基锂处理时，它们进行卤素/金属交换，生成 2-三氟甲基-4-喹啉基锂，和氢/金属交换，当用二异丙基氨基锂处理时生成 4-溴-2-三氟甲基-3-喹啉基锂。后一种中间体的捕获提供了 3 官能化的产物，可以通过溴原子的亲电取代进一步加工。这些调查产生了一些意想不到的发现，最值得注意的是前所未有的支撑效应和违反直觉的卤素反应性。[在 SciFinder (R) 上]

  DOI：

  10.1002/ejoc.200390217

文献信息

• [EN] Substituted urea-octatydroindols as antagonists of melanin concentrating hormone receptor 1 (MCH1R)<br/>[FR] UREE-OCTAHYDROINDOLES SUBSTITUES UTILISES EN TANT QU'ANTAGONISTES DU RECEPTEUR 1 DE L'HORMONE CONCENTRANT LA MELANINE (MCH1R)
  申请人：BIOVITRUM AB

  公开号：WO2005051381A1

  公开（公告）日：2005-06-09

  The invention relates to compounds of the general formula (I) wherein R0, R1, R2, R3, R4, R5, R6, R7, R8, R9, Ar, and X are as defined in the description, or a pharmaceutically acceptable salt, hydrates, geometrical isomers, racemates, tautomers, optical isomers, N-oxides and prodrug forms thereof. The compounds may be used for the treatment or prophylaxis of disorders related to the MCH1R receptor and for modulation of appetite. The invention also relates to such use as well as to pharmaceutical formulations comprising a compound of formula (I).

  该发明涉及通式（I）的化合物，其中R0、R1、R2、R3、R4、R5、R6、R7、R8、R9、Ar和X如描述中所定义，或其药学上可接受的盐、水合物、几何异构体、消旋体、互变异构体、光学异构体、N-氧化物及其前药形式。这些化合物可用于治疗或预防与MCH1R受体相关的疾病，并用于调节食欲。该发明还涉及该用途以及包含通式（I）化合物的药物配方。
• Proline derivatives and use thereof as drugs
  申请人：Kitajima Hiroshi

  公开号：US20050245538A1

  公开（公告）日：2005-11-03

  The present invention aims at providing compounds having therapeutic effects due to a DPP-IV inhibitory action, and satisfactory as pharmaceutical products. The present inventors have found that derivatives having a substituent introduced into the γ-position of proline represented by the formula (I) wherein each symbol is as defined in the specification, have a potent DPP-IV inhibitory activity, and completed the present invention by increasing the stability.

  本发明旨在提供具有治疗效果的化合物，其作用是通过DPP-IV的抑制作用，并且作为药物产品具有令人满意的效果。本发明人发现，在丙氨酸的γ位上引入取代基的衍生物具有强效的DPP-IV抑制活性，并通过增加稳定性完成了本发明。
• New compounds
  申请人：Browning Andrew

  公开号：US20050239841A1

  公开（公告）日：2005-10-27

  The invention relates to compounds of the general formula (I) wherein R 0 , R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , Ar, and X are as defined in the description, or a pharmaceutically acceptable salt, hydrates, geometrical isomers, racemates, tautomers, optical isomers, N-oxides and prodrug forms thereof. The compounds may be used for the treatment or prophylaxis of disorders related to the MCH1R receptor and for modulation of appetite. The invention also relates to such use as well as to pharmaceutical formulations comprising a compound of formula (I).

  本发明涉及一般式（I）的化合物，其中R0，R1，R2，R3，R4，R5，R6，R7，R8，R9，Ar和X如描述中所定义，或其药学上可接受的盐，水合物，几何异构体，外消旋体，互变异构体，光学异构体，N-氧化物和前药形式。该化合物可用于治疗或预防与MCH1R受体相关的疾病，并用于调节食欲。本发明还涉及此类用途，以及包含式（I）化合物的制药配方。
• Proline derivatives and the use thereof as drugs
  申请人：——

  公开号：US20040106655A1

  公开（公告）日：2004-06-03

  The present invention aims at providing compounds having therapeutic effects due to a DPP-IV inhibitory action, and satisfactory as pharmaceutical products. The present inventors have found that derivatives having a substituent introduced into the &ggr;-position of proline represented by the formula (I) 1 wherein each symbol is as defined in the specification, have a potent DPP-IV inhibitory activity, and completed the present invention by increasing the stability.

  本发明旨在提供具有治疗作用的化合物，由于DPP-IV抑制作用而具有满意的药物产品。本发明人发现，具有引入取代基的脯氨酸γ-位置的衍生物，其化学式为(I)1，其中每个符号如规范中所定义，具有强效的DPP-IV抑制活性，并通过增加稳定性完成了本发明。
• PROLINE DERIVATIVES AND USE THEREOF AS DRUGS
  申请人：Mitsubishi Tanabe Pharma Corporation

  公开号：EP1308439B1

  公开（公告）日：2008-10-15