6-苯基烟酸 | 29051-44-3

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 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: 6-苯基烟酸
• 中文别名: 2-苯基-5-吡啶羧酸
• 英文名称: 6-phenylpyridine-3-carboxylic acid
• 英文别名: 6-phenylnicotinic acid；2-Phenyl-pyridin-5-carbonsaeure；2-phenyl-5-carboxypyridine
• CAS: 29051-44-3
• 化学式: C₁₂H₉NO₂
• mdl: MFCD03086128
• 分子量: 199.209
• InChiKey: DLFLQXUYRFIFOK-UHFFFAOYSA-N

物化性质

• 熔点：
  243 °C
• 沸点：
  388.1±30.0 °C(Predicted)
• 密度：
  1.241±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	6-Phenylnicotinic acid 90+% Material Safety Data Sheet
Synonym:
CAS:	29051-44-3

Section 1 - Chemical Product MSDS Name:6-Phenylnicotinic acid 90+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
29051-44-3	6-Phenylnicotinic acid	90+%	249-386-4

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# 29051-44-3: 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: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 232 - 233 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: C12H9NO2
Molecular Weight: 199.21

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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, bases, amines.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 29051-44-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Phenylnicotinic 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: 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# 29051-44-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 29051-44-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 29051-44-3 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：

  6-苯基烟酸 在 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 6-苯基吡啶甲酰氯
  参考文献：
  名称：

  [EN] P2X3 AND/OR P2X2/3 COMPOUNDS AND METHODS
  [FR] COMPOSÉS P2X3 ET/OU P2X2/3 ET MÉTHODES ASSOCIÉES

  摘要：

  本公开提供了新颖的化合物和制备和使用这些化合物的方法。在一种实施例中，这些化合物具有如下式（I）的结构，其中R1-R7在此处定义。在另一种实施例中，这些化合物在调节P2X3或P2X2/3受体中的一种或两种的方法中是有用的。在另一种实施例中，通过向患者施用一种或多种化合物来治疗患者的疼痛是有用的。在另一种实施例中，通过向患者施用一种或多种化合物来治疗患者的呼吸功能障碍是有用的。

  公开号：

  WO2018064135A1
• 作为产物：
  描述：

  6-氯烟酸甲酯 在 甲醇 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 caesium carbonate 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 5.33h， 生成 6-苯基烟酸
  参考文献：
  名称：

  NEW HETEROARYL AMIDE DERIVATIVES AS SELECTIVE INHIBITORS OF HISTONE DEACETYLASES 1 AND/OR 2 (HDAC1-2)

  摘要：

  该发明涉及一种新型杂环酰胺衍生物，其化学式为(1)，作为组织脱乙酰酶1和2（HDAC1-2）的选择性抑制剂，涉及其制备方法，包括所述化合物的药物组合物，以及利用所述化合物制造用于治疗可以通过抑制组织脱乙酰酶I类活性而改善的病理状况或疾病的药物，特别是HDAC1和HDAC2，如癌症、神经退行性疾病、传染病、炎症性疾病、心力衰竭和心肌肥大、糖尿病、多囊肾病、镰状细胞病和β-地中海贫血病，以及治疗上述疾病的方法。

  公开号：

  US20200138808A1

文献信息

• Glutamate aggrecanase inhibitors
  申请人：Sum Phaik-Eng

  公开号：US20070043066A1

  公开（公告）日：2007-02-22

  The present invention relates to modulators of metalloproteinase activity.

  本发明涉及金属蛋白酶活性调节剂。
• Amidocarboxylic acid derivatives
  申请人：Sankyo Company, Limited

  公开号：US06528525B1

  公开（公告）日：2003-03-04

  Amidocarboxylic acid derivatives of the formula: wherein R1 represents a hydrogen atom, etc.; R2 represents an alkylene group; R3 represents a hydrogen atom, etc.; R4 represents a hydrogen atom, etc.; X represents a substituted or unsubstituted aryl group, etc.,; Y represents an oxygen atom, etc.; Z represents an alkylene group, etc.; and W represents an alkyl group, etc.; and pharmacologically acceptable salts thereof and pharmacologically acceptable esters thereof are useful as the active ingredient of pharmaceutical compositions. They may be used to treat specified diseases, including diabetes mellitus, hyperlipemia, arteriosclerosis, hypertension, etc.

  公式为：其中R1代表氢原子，等等；R2代表烷基团；R3代表氢原子，等等；R4代表氢原子，等等；X代表取代或未取代的芳基团，等等；Y代表氧原子，等等；Z代表烷基团，等等；W代表烷基团，等等；以及其药理学上可接受的盐和药理学上可接受的酯作为药物组合物的活性成分是有用的。它们可用于治疗特定疾病，包括糖尿病、高脂血症、动脉硬化、高血压等。
• [EN] P2X3 AND/OR P2X2/3 COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS P2X3 ET/OU P2X2/3 ET MÉTHODES ASSOCIÉES
  申请人：ASANA BIOSCIENCES LLC

  公开号：WO2018064135A1

  公开（公告）日：2018-04-05

  The present disclosure provides novel compounds and methods for preparing and using these compounds. In one embodiment, the compounds are of the structure of formula (I), wherein R1-R7 are defined herein. In a further embodiment, these compounds are useful in method for regulating one or both of the P2X3 or P2X2/3 receptors. In another embodiment, these compounds are useful for treating pain in patients by administering one or more of the compounds to a patient. In another embodiment, these compounds are useful for treating respiratory dysfunction in patients by administering one or more of the compounds to a patient.

  本公开提供了新颖的化合物和制备和使用这些化合物的方法。在一种实施例中，这些化合物具有如下式（I）的结构，其中R1-R7在此处定义。在另一种实施例中，这些化合物在调节P2X3或P2X2/3受体中的一种或两种的方法中是有用的。在另一种实施例中，通过向患者施用一种或多种化合物来治疗患者的疼痛是有用的。在另一种实施例中，通过向患者施用一种或多种化合物来治疗患者的呼吸功能障碍是有用的。
• [EN] SUBSTITUTED 3- AND 4- AMINOMETHYLPIPERIDINES FOR USE AS BETA-SECRETASE IN THE TREATMENT OF ALZHEIMER'S DISEASE<br/>[FR] 3- ET 4- AMINOMETHYLPIPERIDINES SUBSTITUEES UTILISEES COMME BETA-SECRETASE DANS LE TRAITEMENT DE LA MALADIE D'ALZHEIMER
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2004002483A1

  公开（公告）日：2004-01-08

  The invention relates to novel compounds, which are substituted chiral or achiral derivatives of 3- or 4- aminomethylpiperidine of the general formula (I). The invention also concerns related aspects including processes for the preparation of the compounds, pharmaceutical compositions containing one or more compounds of general formula (I) and especially their use as inhibitors of beta-secretases for the treatment of Alzheimer’s disease.

  本发明涉及新型化合物，其为通式（I）的3-或4-氨基甲基哌啶的取代手性或非手性衍生物。本发明还涉及包括制备这些化合物的工艺、含有一种或多种通式（I）化合物的药物组合物以及特别是它们作为β-分泌酶抑制剂用于治疗阿尔茨海默病的相关方面。
• Rational Adaptation of L3MBTL1 Inhibitors to Create Small‐Molecule Cbx7 Antagonists
  作者：Chakravarthi Simhadri、Kevin D. Daze、Sarah F. Douglas、Natalia Milosevich、Leticia Monjas、Amarjot Dev、Tyler M. Brown、Anna K. H. Hirsch、Jeremy E. Wulff、Fraser Hof

  DOI：10.1002/cmdc.201900021

  日期：2019.8.6

  homolog 7 (Cbx7) is an epigenetic modulator that is an important driver of multiple cancers. It is a methyl reader protein that operates by recognizing and binding to methylated lysine residues on specific partners. Herein we report our efforts to create low‐molecular‐weight inhibitors of Cbx7 by making rational structural adaptations to inhibitors of a different methyl reader protein, L3MBTL1, inhibitors

  Chromobox homolog 7（Cbx7）是一种表观遗传调节剂，是多种癌症的重要驱动因素。它是一种甲基阅读器蛋白，通过识别并结合特定伴侣上的甲基化赖氨酸残基来发挥作用。本文中，我们报告了我们的工作，即通过对另一种甲基阅读器蛋白L3MBTL1的抑制剂进行合理的结构改造，从而创造出Cbx7的低分子量抑制剂，该抑制剂以前据报道对Cbx7没有活性。我们通过荧光偏振分析评估了每种新抑制剂对Cbx7的抑制作用，并且还通过饱和转移差NMR光谱法确认了所选抑制剂与Cbx7的结合。这项工作识别的多个小分子抑制剂具有适度（IC 50：257-500μ米）的效力。