2-(4-氟苯氧基)烟酸 | 54629-13-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(4-氟苯氧基)烟酸
• 中文别名: 2-(4-氟苯氧基)吡啶-3-甲酸；2-(4-氟苯)烟酸
• 英文名称: 2-(4-Fluoro-phenoxy)-nicotinic acid
• 英文别名: 2-(4-Fluorophenoxy)nicotinic acid；2-(4-fluorophenoxy)pyridine-3-carboxylic acid
• CAS: 54629-13-9
• 化学式: C₁₂H₈FNO₃
• mdl: MFCD00833409
• 分子量: 233.199
• InChiKey: SDZUYDOXBXHDCE-UHFFFAOYSA-N

物化性质

• 熔点：
  187 °C
• 沸点：
  365.2±37.0 °C(Predicted)
• 密度：
  1.371±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  59.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933399090
• 安全说明：
  S24/25

SDS

Name:	2-(4-Fluorophenoxy)nicotinic acid 97% Material Safety Data Sheet
Synonym:	2-(4-Fluorophenoxy)pyridine-3-carboxylic aci
CAS:	54629-13-9

Section 1 - Chemical Product MSDS Name:2-(4-Fluorophenoxy)nicotinic acid 97% Material Safety Data Sheet
Synonym:2-(4-Fluorophenoxy)pyridine-3-carboxylic aci

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
54629-13-9	2-(4-Fluorophenoxy)nicotinic acid	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# 54629-13-9: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 187 - 189 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: C12H8FNO3
Molecular Weight: 233

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases, acid chlorides.
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# 54629-13-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(4-Fluorophenoxy)nicotinic acid - 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# 54629-13-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54629-13-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54629-13-9 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-(4-氟苯氧基)烟酸 在 三氯氧磷 作用下， 反应 5.0h， 生成 8-Fluorchromeno<2.3-b>pyridin
  参考文献：
  名称：

  Synthesis and properties of chromono[2,3-b]pyridines

  摘要：

  DOI：

  10.1007/bf00480398
• 作为产物：
  描述：

  2-氯烟酸乙酯 在 水 、 caesium carbonate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 N,N-二甲基乙酰胺 为溶剂， 反应 52.0h， 生成 2-(4-氟苯氧基)烟酸
  参考文献：
  名称：

  Discovery of a new class of glucosylceramide synthase inhibitors

  摘要：

  A novel series of potent inhibitors of glucosylceramide synthase are described. The optimization of biochemical and cellular potency as well as ADME properties led to compound 23c. Broad tissue distribution was obtained following oral administration to mice. Thus 23c could be another useful tool compound for studying the effects of GCS inhibition in vitro and in vivo. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.037

文献信息

• Selective Inhibition of DNA Polymerase β by a Covalent Inhibitor
  作者：Shelby C. Yuhas、Daniel J. Laverty、Huijin Lee、Ananya Majumdar、Marc M. Greenberg

  DOI：10.1021/jacs.1c02453

  日期：2021.6.2

  has been closely linked to cancer. Selective inhibitors of this enzyme are lacking. Inspired by DNA lesions produced by antitumor agents that inactivate Pol β, we have undertaken the development of covalent small-molecule inhibitors of this enzyme. Using a two-stage process involving chemically synthesized libraries, we identified a potent irreversible inhibitor (14) of Pol β (KI = 1.8 ± 0.45 μM, kinact

  DNA 聚合酶 β (Pol β) 在 DNA 修复中起着至关重要的作用，并且与癌症密切相关。缺乏这种酶的选择性抑制剂。受使 Pol β 失活的抗肿瘤剂产生的 DNA 损伤的启发，我们着手开发这种酶的共价小分子抑制剂。使用涉及化学合成文库的两阶段过程，我们确定了Pol β的有效不可逆抑制剂 ( 14 ) ( K I = 1.8 ± 0.45 μM, k inact = (7.0 ± 1.0) × 10 –3 s –1 )。抑制剂14比其他 DNA 聚合酶选择性地灭活 Pol β。用14处理的 Pol β 胰蛋白酶消化物的 LC-MS/MS 分析鉴定了聚合酶结合位点内共价修饰的两个赖氨酸，其中一个先前被确定在DNA结合中起作用。荧光各向异性实验表明，用14预处理 Pol β可防止 DNA 结合。在野生型小鼠胚胎成纤维细胞 (MEF) 中使用前抑制剂 ( pro - 14 ) 的实验表明，抑制剂
• Nicotinamide derivatives
  申请人：Pfizer Inc

  公开号：US06380218B1

  公开（公告）日：2002-04-30

  A compound of formula (I) wherein m, n, o, p, q, r, A, B, D, E, R1, R2,R3, R4, R5, R6, R7 and R8 are as defined in the description, useful in the treatment of respiratory, allergic, rheumatoid, body weight regulation, inflammatory and central nervous system disorders such as asthma, chronic obstructive pulmonary disease, adult respiratory diseases syndrome, shock, fibrosis, pulmonary hypersensitivity, allergic rhinitis, atopic dermatitis, psoriasis, weight control, rheumatoid arthritis, cachexia, crohn's disease, ulcerative colitis, arthritic conditions and other inflammatory diseases, depression, multi-infarct dementia and AIDS.

  一种具有式（I）的化合物，其中m、n、o、p、q、r、A、B、D、E、R1、R2、R3、R4、R5、R6、R7和R8如描述中所定义，在治疗呼吸系统、过敏、类风湿、体重调节、炎症和中枢神经系统疾病方面有用，如哮喘、慢性阻塞性肺疾病、成人呼吸系统疾病综合征、休克、纤维化、肺部过敏、过敏性鼻炎、特应性皮炎、牛皮癣、体重控制、类风湿性关节炎、虚弱、克罗恩病、溃疡性结肠炎、关节炎症状和其他炎症性疾病、抑郁症、多发性梗塞性痴呆和艾滋病的治疗。
• Antidepressant N-substituted nicotinamide compounds
  申请人：Pfizer Inc.

  公开号：US04861891A1

  公开（公告）日：1989-08-29

  Certain N-substituted nicotinamide compounds having formula (I) below ##STR1## and pharmaceutically acceptable acid addition salts thereof wherein R.sup.1 is 1-piperidyl, 1-(3-indolyl)ethyl, C.sub.1-4 alkyl, phenyl, 1-(1-phenylethyl), benzyl or mono-substituted benzyl wherein the substituent is methyl, methoxy, chloro or fluoro; and R.sup.2 is bicyclo[2.2.1]hept-2-yl or ##STR2## wherein Y is hydrogen, fluoro or chloro; and X is hydrogen, fluoro, chloro, methoxy, trifluoromethyl, cyano, carboxy, carbo (C.sub.1-4 alkoxy), methylcarbamoyl or dimethylcarbamoyl function as selective inhibitors of calcium-independent phosphodiesterase and are useful as antidepressants.

  具有以下式(I)的某些N-取代烟酰胺化合物及其药学上可接受的酸盐，其中R.sup.1为1-哌啶基，1-(3-吲哚基)乙基，C.sub.1-4烷基，苯基，1-(1-苯乙基)，苄基或单取代苄基，其中取代基为甲基，甲氧基，氯或氟；和R.sup.2为双环[2.2.1]庚-2-基或其中Y为氢，氟或氯；X为氢，氟，氯，甲氧基，三氟甲基，氰基，羧基，羧基(C.sub.1-4烷氧基)，甲基氨甲酰基或二甲基氨甲酰基，作为钙非依赖性磷酸二酯酶的选择性抑制剂，并且可用作抗抑郁药。
• Nicotinamide derivatives and a tiotropium salt in combination for the treatment of diseases
  申请人：——

  公开号：US20030191158A1

  公开（公告）日：2003-10-09

  The invention relates to a combination of a nicotinamide derivative and tiotropium or a derivative thereof, compositions containing it and the uses of, such a combination. The combination according to the present invention is useful in numerous diseases, disorders and conditions, in particular inflammatory, allergic and respiratory diseases, disorders and conditions.

  这项发明涉及一种烟酰胺衍生物与噻托溴铵或其衍生物的组合，含有该组合的组合物以及该组合的用途。根据本发明的组合物在许多疾病、紊乱和症状中具有用处，特别是炎症性、过敏性和呼吸系统疾病、紊乱和症状。
• Expedient synthesis of an atypical oxazolidinone compound library
  作者：Sarah J. Cully、Thomas E. Storr、Michael J. Rawling、Induka R. Abeysena、Daniel Hamza、Geraint Jones、Christopher A. Pearce、Abdul Quddus、William Lewis、Robert A. Stockman

  DOI：10.1016/j.bmc.2016.08.046

  日期：2016.11

  In order to address the current downturn in the drug discovery pipeline, initiatives are being undertaken to synthesise screening libraries of sp3-rich, low molecular weight compounds. As part of the European Lead Factory initiative, the synthesis and derivatisation of a simple hexahydrooxazolo[5,4-c]pyridin-2(1H)-one bicyclic carbamate has been achieved. The synthetic route employed involved a telescoped

  为了解决药物发现管道中的当前衰退，正在采取措施来合成筛选富含sp 3的低分子量化合物的筛选库。作为欧洲铅工厂计划的一部分，已经实现了简单的六氢恶唑并[5,4- c ]吡啶-2-2 （1 H）-双环氨基甲酸酯的合成和衍生化。所采用的合成途径涉及望远镜式的异Diels-Alder / [2,3] -sigmatropic重排/环化序列，以提供所需的核心骨架，该骨架包含两个点以进一步多样化。当应用时，发现该合成是鲁棒的和可扩展的，其允许产生155个化合物文库。