6-氟-2-甲基-4-喹啉羧酸 | 716-03-0

• 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: 6-氟-2-甲基-4-喹啉羧酸
• 中文别名: 6-氟-2-甲基喹啉-4-羧酸
• 英文名称: 6-fluoro-2-methylquinoline-4-carboxylic acid
• CAS: 716-03-0
• 化学式: C₁₁H₈FNO₂
• mdl: MFCD02741579
• 分子量: 205.188
• InChiKey: KXMSETXWKPJCQS-UHFFFAOYSA-N

物化性质

• 熔点：
  250 °C
• 沸点：
  348.0±37.0 °C(Predicted)
• 密度：
  1.369±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi

SDS

Name:	6-Fluoro-2-methyl-4-quinolinecarboxylic acid Material Safety Data Sheet
Synonym:	None Known
CAS:	716-03-0

Section 1 - Chemical Product MSDS Name:6-Fluoro-2-methyl-4-quinolinecarboxylic acid Material Safety Data Sheet
Synonym:None Known

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
716-03-0	6-Fluoro-2-methyl-4-quinolinecarboxyli	97+	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
No information found.

---

Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Use with adequate ventilation. Wash clothing before reuse.
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# 716-03-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Solid
Color: orange
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 250-255 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: C11H8FNO2
Molecular Weight: 205.19

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents, bases, acid chlorides.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen fluoride gas, fluorine.
Hazardous Polymerization: Will not occur.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 716-03-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Fluoro-2-methyl-4-quinolinecarboxylic acid - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 24/25 Avoid contact with skin and eyes.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 716-03-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 716-03-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 716-03-0 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：

  6-氟-2-甲基-4-喹啉羧酸 在 sodium tetrahydroborate 、 硫酸 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 6-fluoro-4-(hydroxymethyl)-2-methylquinoline
  参考文献：
  名称：

  WO2008/142376

  摘要：

  公开号：
• 作为产物：
  描述：

  4-fluoroisonitrosoacetanilide 在 氢氧化钾 、 硫酸 作用下， 生成 6-氟-2-甲基-4-喹啉羧酸
  参考文献：
  名称：

  Fluorinated Isatins and Some of Their Heterocyclic Derivatives

  摘要：

  DOI：

  10.1021/jo01106a010

文献信息

• [EN] MONOACYLGLYCEROL LIPASE MODULATORS<br/>[FR] MODULATEURS DE LA MONOACYLGLYCÉROL LIPASE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2021191359A1

  公开（公告）日：2021-09-30

  Fused and bridged compounds of Formula (I), and pharmaceutically acceptable salts, isotopes, N-oxides, solvates, and stereoisomers thereof, pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions associated with MGL modulation, such as those associated with pain, psychiatric disorders, neurological disorders (including, but not limited to major depressive disorder, treatment resistant depression, anxious depression, autism spectrum disorders, Asperger syndrome, bipolar disorder), cancers and eye conditions: (I) wherein R1a, R1b, R2, and R3, are defined herein.

  化合物的融合和桥联化合物的化学式(I)，以及其药用可接受的盐、同位素、N-氧化物、溶剂合物和立体异构体，含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗与MGL调节相关的疾病状态、紊乱和症状的方法，例如与疼痛、精神紊乱、神经紊乱（包括但不限于重度抑郁症、治疗抵抗性抑郁症、焦虑性抑郁症、自闭症谱系障碍、亚斯伯格综合症、双相情感障碍）、癌症和眼部疾病相关的方法：(I)其中R1a、R1b、R2和R3在此定义。
• [EN] GLUCOSE TRANSPORT INHIBITORS<br/>[FR] INHIBITEURS DE TRANSPORT DU GLUCOSE
  申请人：BAYER PHARMA AG

  公开号：WO2015091428A1

  公开（公告）日：2015-06-25

  The present invention relates to chemical compounds that selectively inhibit glucose transporter 1 (GLUT1), to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds, to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, as well as to intermediate compounds useful in the preparation of said compounds.

  本发明涉及选择性抑制葡萄糖转运蛋白1（GLUT1）的化合物，涉及制备该类化合物的方法，包括含有该类化合物的药物组合物和药物组合物，以及利用该类化合物制造用于治疗或预防疾病的药物组合物的用途，还涉及在制备该类化合物中有用的中间体化合物。
• Methylene-linked bis-phenylbenzimidazoles – a new scaffold to target telomeric DNA/RNA hybrid duplex
  作者：M. K. Islam、P. J. M. Jackson、D. E. Thurston、K. M. Rahman

  DOI：10.1039/c7ob02709e

  日期：——

  les intercalators that stabilize telomeric DNA/RNA hybrid (tDRH) structures by up to 7.2 °C at a 1 μM ligand concentration while having negligible affinity for DNA/DNA duplexes, although with a low affinity for quadruplex DNA. We have used molecular modelling studies to rationalize this selectivity, concluding that the methylene spacer between the terminal benzimidazole and phenylene moieties plays

  我们报告了一系列新颖的亚甲基连接的双苯基苯并咪唑嵌入剂，它们可在1μM配体浓度下将端粒DNA / RNA杂种（tDRH）结构稳定到7.2°C，同时对DNA / DNA双链体的亲和力可忽略不计，尽管其亲和力低对四链DNA的亲和力。我们已经使用分子模型研究合理化了这种选择性，认为末端苯并咪唑和亚苯基之间的亚甲基间隔基在促进双嵌入过程中起着关键作用。该支架可用于开发化学工具或新疗法以选择性靶向端粒DNA / RNA双链体而不会影响正常基因组DNA。
• [EN] QUINOLINE COMPOUNDS AND THEIR USES<br/>[FR] COMPOSES QUINOLINE ET UTILISATIONS DE CES COMPOSES
  申请人：RIGEL PHARMACEUTICALS INC

  公开号：WO2005033103A1

  公开（公告）日：2005-04-14

  The present invention provides quinoline compounds that inhibit the IgE receptor signaling cascade that leads to the release of chemical mediators, intermediates and methods of synthesizing the compounds and methods of using the compounds in a variety of contexts, including in the treatment and prevention of diseases characterized by, caused by or associated with the release of chemical mediators via degranulation and other processes effected by activation of the IgE receptor signaling cascade.

  本发明提供了一种喹啉化合物，可以抑制导致释放化学介质的IgE受体信号级联，还提供了合成这些化合物的中间体和方法，以及在多种情境中使用这些化合物的方法，包括在治疗和预防通过脱颗粒作用和其他由激活IgE受体信号级联引起的化学介质释放的疾病的方法。
• Quinoline compounds and their uses
  申请人：Singh Rajinder

  公开号：US20050113412A1

  公开（公告）日：2005-05-26

  The present invention provides quinoline compounds that inhibit the IgE receptor signaling cascade that leads to the release of chemical mediators, intermediates and methods of synthesizing the compounds and methods of using the compounds in a variety of contexts, including in the treatment and prevention of diseases characterized by, caused by or associated with the release of chemical mediators via degranulation and other processes effected by activation of the IgE receptor signaling cascade.

  本发明提供了喹啉化合物，其抑制IgE受体信号级联，从而导致化学介质的释放，中间体和合成该化合物的方法，以及在各种情况下使用该化合物的方法，包括在治疗和预防因IgE受体信号级联激活而通过脱颗粒化和其他过程引起的、或与化学介质释放有关的疾病中。