5-(4-甲酰苯基)烟酸 | 566198-28-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 5-(4-甲酰苯基)烟酸
• 中文别名: 5-(4-甲酰基苯基)烟酸
• 英文名称: 5-(4-formylphenyl)-nicotinic acid
• 英文别名: 5-(4-Formylphenyl)nicotinic acid；5-(4-formylphenyl)pyridine-3-carboxylic acid
• CAS: 566198-28-5
• 化学式: C₁₃H₉NO₃
• 分子量: 227.219
• InChiKey: HXYMSAUBDZGIRE-UHFFFAOYSA-N

物化性质

• 熔点：
  231 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 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：
  67.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090

SDS

Name:	5-(4-Formylphenyl)nicotinic acid Material Safety Data Sheet
Synonym:
CAS:	566198-28-5

Section 1 - Chemical Product MSDS Name: 5-(4-Formylphenyl)nicotinic acid Material Safety Data Sheet
Synonym:

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
566198-28-5	5-(4-Formylphenyl)nicotinic acid	97+%	unlisted

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

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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.
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:
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:

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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# 566198-28-5: 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: Off white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 232 - 238 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: C13H9NO3
Molecular Weight: 227.22

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 566198-28-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(4-Formylphenyl)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
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

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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 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# 566198-28-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 566198-28-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 566198-28-5 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 10/08/2004 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为产物：
  描述：

  3-溴-5-甲基吡啶 在 四(三苯基膦)钯 potassium permanganate 作用下， 以 乙二醇二甲醚 为溶剂， 生成 5-(4-甲酰苯基)烟酸
  参考文献：
  名称：

  Meier, Peter; Legraverant, Stephanie; Mueller, Sascha, Synthesis, 2003, # 4, p. 551 - 554

  摘要：

  DOI：

文献信息

• DNA-ENCODED CHEMICAL LIBRARY, USE THEREOF, AND METHOD TO SYNTHESIZE THE LIBRARY
  申请人：Technische Universität Dortmund

  公开号：EP3885437A1

  公开（公告）日：2021-09-29

  The present invention relates to a compound library comprising a plurality of conjugate molecules, wherein said conjugates comprise a small organic molecule covalently coupled to a nucleic acid moiety, wherein the nucleic acid moiety comprises or consists of 7-deazapurines and/or 7-deaza-8-azapurines, and, optionally, modified and/or unmodified pyrimidine nucleotides. Further, the present invention relates to the use of said library for screening compounds binding to a target molecule and methods of synthesizing said library.

  本发明涉及一种由多个共轭分子组成的化合物库，其中所述共轭分子包括与核酸分子共价偶联的小有机分子，所述核酸分子包括或由7-脱氮杂嘌呤和/或7-脱氮杂-8-氮杂嘌呤组成，以及可选的修饰和/或未修饰的嘧啶核苷酸。此外，本发明还涉及使用所述文库筛选与靶分子结合的化合物以及合成所述文库的方法。
• Bi-functional complexes and methods for making and using such complexes
  申请人：Gouliaev Alex Haahr

  公开号：US11225655B2

  公开（公告）日：2022-01-18

  The present invention is directed to a method for the synthesis of a bi-functional complex comprising a molecule part and an identifier oligonucleotide part identifying the molecule part. A part of the synthesis method according to the present invention is preferably conducted in one or more organic solvents when a nascent bi-functional complex comprising an optionally protected tag or oligonucleotide identifier is linked to a solid support, and another part of the synthesis method is preferably conducted under conditions suitable for enzymatic addition of an oligonucleotide tag to a nascent bi-functional complex in solution.

  本发明涉及一种合成双功能复合物的方法，该复合物包括分子部分和识别分子部分的识别寡核苷酸部分。根据本发明的合成方法的一部分优选在一种或多种有机溶剂中进行，此时包含可选保护标签或寡核苷酸标识符的新生双功能复合物与固体支持物相连接，合成方法的另一部分优选在适合于将寡核苷酸标签酶加到溶液中的新生双功能复合物的条件下进行。
• Suzuki cross-coupling reactions using reverse-phase glass beads in aqueous media
  作者：Kokovi M. Lawson Daku、Roger F. Newton、Simon P. Pearce、Julia Vile、Jonathan M.J. Williams

  DOI：10.1016/s0040-4039(03)01128-6

  日期：2003.6

  Reverse-phase glass beads have been employed in Suzuki reactions to provide, in aqueous media, a route to diverse polar substrates in good yield and with low levels of palladium leaching. (C) 2003 Elsevier Science Ltd. All rights reserved.
• BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES
  申请人：Nuevolution A/S

  公开号：EP2558577B1

  公开（公告）日：2018-12-12
• BI-FUNCTINAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES
  申请人：Gouliaev Alex Haahr

  公开号：US20130281324A1

  公开（公告）日：2013-10-24

  The present invention is directed to a method for the synthesis of a bi-functional complex comprising a molecule part and an identifier oligonucleotide part identifying the molecule part. A part of the synthesis method according to the present invention is preferably conducted in one or more organic solvents when a nascent bi-functional complex comprising an optionally protected tag or oligonucleotide identifier is linked to a solid support, and another part of the synthesis method is preferably conducted under conditions suitable for enzymatic addition of an oligonucleotide tag to a nascent bi-functional complex in solution.