9-氧代-9h-芴-4-羧酸甲酯 | 4269-19-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 中文名称: 9-氧代-9h-芴-4-羧酸甲酯
• 英文名称: 9-oxo-fluorene-4-carboxylic acid methyl ester
• 英文别名: 9-Oxo-fluoren-4-carbonsaeure-methylester；9-oxo-9H-fluorene-4-carboxylic acid methyl ester；fluoren-9-one-4-carboxylic acid methyl ester；Methyl 9-oxo-9H-fluorene-4-carboxylate；9-Oxofluoren-4-carbonsaeure-methylester；Fluorenon-4-carbonsaeure-methylester；methyl 9-oxofluorene-4-carboxylate
• CAS: 4269-19-6
• 化学式: C₁₅H₁₀O₃
• mdl: MFCD00180010
• 分子量: 238.243
• InChiKey: WSTDJPDRIAZQON-UHFFFAOYSA-N

物化性质

• 熔点：
  135-136°C
• 沸点：
  420.3±24.0 °C(Predicted)
• 密度：
  1.303±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2918300090

SDS

Name:	Methyl 9-oxo-9h-fluorene-4-carboxylate 97% Material Safety Data Sheet
Synonym:	Methyl 9-fluorenone-4-carboxylat
CAS:	4269-19-6

Section 1 - Chemical Product MSDS Name:Methyl 9-oxo-9h-fluorene-4-carboxylate 97% Material Safety Data Sheet
Synonym:Methyl 9-fluorenone-4-carboxylat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4269-19-6	Methyl 9-oxo-9H-fluorene-4-carboxylate	97%	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# 4269-19-6: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 135 - 136 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: C15H10O3
Molecular Weight: 238

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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:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4269-19-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 9-oxo-9H-fluorene-4-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# 4269-19-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4269-19-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4269-19-6 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  9-芴酮-4-甲酸	9-oxo-9H-fluorene-4-carboxylic acid	6223-83-2	C14H8O3	224.216
  9-芴酮-4-甲酰氯	9-fluorenone-4-carbonyl chloride	7071-83-2	C14H7ClO2	242.661
  ——	1,1'-biphenyl-2,2'-dicarboxylic acid monomethyl ester	6926-84-7	C15H12O4	256.258
  联苯-2,2-二羧酸二甲酯	diphenic acid dimethyl ester	5807-64-7	C16H14O4	270.285
  2,2'-联苯二甲酸	diphenic acid	482-05-3	C14H10O4	242.231

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	4-(hydroxymethyl)-9H-fluoren-9-one	145998-22-7	C14H10O2	210.232
  ——	9-oxofluorenyl-4-carboxaldehyde	38510-24-6	C14H8O2	208.216

反应信息

• 作为反应物：
  描述：

  9-氧代-9h-芴-4-羧酸甲酯 在 红铝 、 水 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 1.0h， 生成 4-(hydroxymethyl)-9H-fluoren-9-one
  参考文献：
  名称：

  [DE] FLUORENONE 1, 4,-DIHYDRPYRIDINDERIVATE
  [EN] FLUORENONE 1, 4,-DIHYDROPYRIDIN DERIVATIVES
  [FR] DERIVES DE FLUORENONE 1, 4,-DIHYDROPYRIDINE

  摘要：

  本发明涉及式(I)的取代二氢吡啶，其中R1是a)、b)或c)式的基团，以及其制备方法，用于治疗和/或预防疾病的用途，以及用于制备用于治疗和/或预防疾病的药物的用途，特别是心血管疾病。

  公开号：

  WO2005087740A1
• 作为产物：
  描述：

  2,2'-联苯二甲酸 在 三氯氧磷 作用下， 生成 9-氧代-9h-芴-4-羧酸甲酯
  参考文献：
  名称：

  Graebe; Aubin, Justus Liebigs Annalen der Chemie, 1888, vol. 247, p. 272

  摘要：

  DOI：

文献信息

• SUBSTITUTED 4-ARYL-1,4-DIHYDRO-1,6-NAPHTHYRIDINES AND USE THEREOF
  申请人：Figueroa Perez Santiago

  公开号：US20100305052A1

  公开（公告）日：2010-12-02

  The present application relates to novel substituted 4-aryl-1,4-dihydro-1,6-naphthyridines, a process for their preparation, their use for the treatment and/or prophylaxis of diseases, and their use for the manufacture of medicaments for the treatment and/or prophylaxis of diseases, especially cardiovascular disorders.

  本申请涉及新型取代的4-芳基-1,4-二氢-1,6-萘啶类化合物，其制备方法，它们用于治疗和/或预防疾病的用途，以及它们用于制造用于治疗和/或预防疾病的药物，特别是心血管疾病。
• 5-ARYL-SUBSTITUTED DIHYDROPYRIDOPYRIMIDINES AND DIHYDROPYRIDAZINES AND USE THEREOF AS MINERAL CORTICOID ANTAGONISTS
  申请人：Figueroa Perez Santiago

  公开号：US20100035902A1

  公开（公告）日：2010-02-11

  The present application relates to novel aryl-substituted heterobicyclic compounds, a process for their preparation, their use for the treatment and/or prophylaxis of diseases, and their use for the manufacture of medicaments for the treatment and/or prophylaxis of diseases, especially cardiovascular disorders.

  本申请涉及新颖的芳基取代杂双环化合物，其制备方法，它们用于治疗和/或预防疾病的用途，以及它们用于制造治疗和/或预防疾病的药物，特别是心血管疾病。
• Synthesis and optoelectronic properties of chemically modified bi-fluorenylidenes
  作者：Mateusz Wielopolski、Magdalena Marszalek、Fulvio G. Brunetti、Damien Joly、Joaquín Calbo、Juan Aragó、Jacques-E. Moser、Robin Humphry-Baker、Shaik M. Zakeeruddin、Juan Luis Delgado、Michael Grätzel、Enrique Ortí、Nazario Martín

  DOI：10.1039/c5tc03501e

  日期：——

  The development of new light harvesting materials is a key issue for the progress of the research on organic & hybrid photovoltaics. Here, we report a new class of organic sensitizers based on the bi-fluorenylidene moiety as π-linker within the donor–π-linker–acceptor (D–π–A) scheme. The new dyes are endowed with electron donor and electron acceptor units at strategic positions in order to improve

  新的光收集材料的开发是有机和混合光伏技术研究进展的关键问题。在这里，我们报告了一种基于联芴基部分作为供体-π-连接子-受体（D-π-A）方案中的π-连接子的新型有机敏化剂。新型染料在关键位置具有电子给体和电子受体单元，以改善其电子和光收集性能。通过使用不同的实验和理论技术，对这些化合物进行了全面的研究，提供了对它们的电子和光物理性质的深入了解，并揭示了它们作为光伏材料的兴趣。
• 10.1016/j.bmcl.2024.129839
  作者：Inoue, Masafumi、Nagamori, Hironobu、Morita, Toru、Kobayashi, Satoru、Suzawa, Koichi、Kitao, Yuki、Saito, Tomoyuki、Kawahara, Iichiro、Orita, Takuya、Akai, Shota、Adachi, Tsuyoshi、Motomura, Takahisa

  DOI：10.1016/j.bmcl.2024.129839

  日期：——

  of diabetes mellitus and its complications, caused by the malfunction of the glycolytic system and glucose oxidation. In this paper, we describe the identification of novel PDHK inhibitors with a fluorene structure. High-throughput screening using our in-house library provided compound as a weak inhibitor that occupied the allosteric lipoyl group binding site in PDHK2. Structure-based drug design (SBDD)

  通过抑制丙酮酸脱氢酶激酶（PDHK）来激活丙酮酸脱氢酶（PDH）有可能治疗由糖酵解系统和葡萄糖氧化功能障碍引起的糖尿病及其并发症。在本文中，我们描述了具有芴结构的新型 PDHK 抑制剂的鉴定。使用我们内部文库进行的高通量筛选提供了作为弱抑制剂的化合物，该化合物占据了 PDHK2 中的变构硫辛酰基结合位点。基于结构的药物设计 (SBDD) 在解决物理化学特性的同时成功地将抑制活性提高了约 700 倍。由此获得的化合物显示出由高膜渗透性和代谢稳定性支持的有利的药代动力学特征，并且在大鼠肝脏中表现出PDH的激活以及在Zucker脂肪大鼠中表现出葡萄糖降低作用。
• Cirigottis,K.A. et al., Australian Journal of Chemistry, 1974, vol. 27, p. 2209 - 2228
  作者：Cirigottis,K.A. et al.

  DOI：——

  日期：——