異菸鹼[酸]酐 | 7082-71-5

• 物质功能分类: 化学试剂 - 有机试剂 - 脂肪酸
• 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: 異菸鹼[酸]酐
• 中文别名: 异烟酸酐
• 英文名称: isonicotinic anhydride
• 英文别名: pyridine-4-carbonyl pyridine-4-carboxylate
• CAS: 7082-71-5
• 化学式: C₁₂H₈N₂O₃
• mdl: MFCD00062784
• 分子量: 228.207
• InChiKey: ORBIGZZHMAJXAZ-UHFFFAOYSA-N

物化性质

• 熔点：
  133 °C
• 沸点：
  370.01°C (rough estimate)
• 密度：
  1.2958 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.2
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi,C
• 安全说明：
  S25,S26,S36,S36/37/39,S45,S7/8
• 危险类别码：
  R14,R34,R36/37/38
• WGK Germany：
  3
• 海关编码：
  2933399090
• 危险标志：
  GHS07
• 危险性描述：
  H315,H319,H335
• 危险性防范说明：
  P261,P305 + P351 + P338
• 储存条件：
  2-8°C

SDS

Name:	Isonicotinic Anhydride 90+%(Remainder Picolinic and Nicotinic Material Safety Data Sheet
Synonym:	4-Pyridinecarboxylic Acid, Anhydride
CAS:	7082-71-5

Section 1 - Chemical Product MSDS Name:Isonicotinic Anhydride 90+%(Remainder Picolinic and Nicotinic Material Safety Data Sheet
Synonym:4-Pyridinecarboxylic Acid, Anhydride

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7082-71-5	Isonicotinic Anhydride	90+	230-382-6

Hazard Symbols: C
Risk Phrases: 14 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Reacts violently with water. Causes burns.Corrosive.Water-reactive.
Potential Health Effects
Eye:
Causes eye burns. When substance becomes wet or comes in contact with moisture of the mucous membranes, it will cause irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
Contact with skin causes irritation and possible burns, especially if the skin is wet or moist. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
If water-reactive products are embedded in the skin, no water should be applied. The embedded products should be covered with a light oil.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. Reacts violently with water giving off flammable gas which may explode. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Water Reactive. Material will react with water and may release a flammable and/or toxic gas. May ignite or explode on contact with steam or moist air. May re-ignite after fire is extinguished.
Extinguishing Media:
Use dry sand or earth to smother fire. DO NOT USE WATER! Do NOT get water inside containers. Contact professional fire-fighters immediately. Cool containers with flooding quantities of water until well after fire is out.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Do not expose spill to water.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Do not allow water to get into the container because of violent reaction. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Do not allow contact with water. Use only in a chemical fume hood. Discard contaminated shoes.
Keep from contact with moist air and steam.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
Keep away from water. Corrosives area.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use explosion-proof ventilation equipment. 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# 7082-71-5: Personal Protective Equipment Eyes: Wear chemical splash goggles. 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 minimize contact with skin.
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: Crystalline powder
Color: slightly beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 133 deg C
Autoignition Temperature: 515 deg C ( 959.00 deg F)
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: 5 G/L (20C)
Specific Gravity/Density:
Molecular Formula: C12H8N2O3
Molecular Weight: 228.20

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures. Combines vigorously or explosively with water.
Conditions to Avoid:
Incompatible materials, strong oxidants, exposure to moist air or water.
Incompatibilities with Other Materials:
Water, oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7082-71-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Isonicotinic Anhydride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:

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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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 14 Reacts violently with water.
R 34 Causes burns.
Safety Phrases:
S 7/8 Keep container tightly closed and dry.
S 25 Avoid contact with eyes.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 7082-71-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7082-71-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7082-71-5 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：

  異菸鹼[酸]酐 在 氨 、 苯 作用下， 生成 4-吡啶甲酰胺
  参考文献：
  名称：

  Meyer, Recueil des Travaux Chimiques des Pays-Bas, 1925, vol. 44, p. 328

  摘要：

  DOI：
• 作为产物：
  描述：

  异烟酸 在 N,N-二异丙基乙胺 、 三光气 作用下， 以 四氢呋喃 为溶剂， 以55%的产率得到異菸鹼[酸]酐
  参考文献：
  名称：

  A Versatile, Practical, and Inexpensive Reagent, Pyridine-3-carboxylic Anhydride (3-PCA), for Condensation Reactions

  摘要：

  一种非常有用的方法被建立用于从各种羧酸制备羧酸酯和羧酰胺，采用了一种新型的缩合试剂——吡啶-3-羧酸酐（3-PCA），并在4-(二甲氨基)吡啶的激活下进行反应。各种羧酸与亲核试剂（如醇或胺）的反应，在温和条件下通过简单的实验步骤，获得了相应的羧酸酯或羧酰胺，产率良好到很高。此外，已确认该方法适用于克级合成，现场生成的副产物包括吡啶-3-羧酸和吡啶-3-羧酸盐（或吡啶-3-羧酰胺）可以通过简单的水洗步骤轻松去除。

  DOI：

  10.1246/bcsj.81.148

文献信息

• Substrate Activity Screening:  A Fragment-Based Method for the Rapid Identification of Nonpeptidic Protease Inhibitors
  作者：Warren J. L. Wood、Andrew W. Patterson、Hiroyuki Tsuruoka、Rishi K. Jain、Jonathan A. Ellman

  DOI：10.1021/ja0547230

  日期：2005.11.1

  A new fragment-based method for the rapid development of novel and distinct classes of nonpeptidic protease inhibitors, Substrate Activity Screening (SAS), is described. This method consists of three steps: (1) a library of N-acyl aminocoumarins with diverse, low molecular weight N-acyl groups is screened to identify protease substrates using a simple fluorescence-based assay, (2) the identified N-acyl

  描述了一种新的基于片段的方法，用于快速开发新型和不同类别的非肽蛋白酶抑制剂，即底物活性筛选 (SAS)。该方法由三个步骤组成：(1) 筛选具有多种低分子量 N-酰基的 N-酰基氨基香豆素库，以使用简单的基于荧光的测定来鉴定蛋白酶底物，(2) 已鉴定的 N-酰基氨基香豆素底物通过快速类似物合成和评估进行优化，并且 (3) 优化的底物通过用已知机制的药效团直接替换氨基香豆素而转化为抑制剂。SAS 方法已成功应用于与自身免疫性疾病有关的半胱氨酸蛋白酶组织蛋白酶 S。在筛选 N-酰基氨基香豆素文库时鉴定出多种不同类别的非肽底物。两种非肽底物类别针对底物进行了优化，每个类别的切割效率提高了 8000 倍以上。然后将选择的非肽底物直接转化为对组织蛋白酶 S 具有纳摩尔亲和力的低分子量新型醛抑制剂。本研究证明了这种基于底物的快速鉴定和优化弱片段方法的独特特征和优点，并提供了框架用于开发针对许多不同蛋白酶的完全非肽抑制剂。
• Rho-kinase inhibitors
  申请人：——

  公开号：US20040014755A1

  公开（公告）日：2004-01-22

  Disclosed are compounds and derivatives thereof, their synthesis, and their use as Rho-kinase inhibitors. These compounds of the present invention are useful for inhibiting tumor growth, treating erectile dysfunction, and treating other indications mediated by Rho-kinase, e.g., coronary heart disease.

  公开了化合物及其衍生物，它们的合成，以及它们作为Rho激酶抑制剂的应用。本发明的这些化合物可用于抑制肿瘤生长，治疗勃起功能障碍，以及治疗其他由Rho激酶介导的疾病，例如冠心病。
• VEGFR-2 inhibiting effect and molecular modeling of newly synthesized coumarin derivatives as anti-breast cancer agents
  作者：Eman Y. Ahmed、Nehad A. Abdel Latif、Mohamed F. El-Mansy、Weam S. Elserwy、Omaima M. Abdelhafez

  DOI：10.1016/j.bmc.2020.115328

  日期：2020.3

  Twenty five newly synthesized coumarin scaffold based derivatives were assayed for their in vitro anticancer activity against MCF-7 breast and PC-3 prostate cancer cell lines and were further assessed for their in vitro VEGFR-2 kinase inhibitory activity. The in vitro cytotoxic studies revealed that most of the synthesized compounds possessed very promising cytotoxicity against MCF-7, particularly;

  分析了二十五个新合成的香豆素支架基衍生物对MCF-7乳腺癌和PC-3前列腺癌细胞系的体外抗癌活性，并对其体外VEGFR-2激酶抑制活性进行了进一步评估。体外细胞毒性研究表明，大多数合成的化合物对MCF-7具有非常有希望的细胞毒性，特别是对MCF-7。化合物4a（IC50 = 1.24 µM）和3d（IC50 = 1.65 µM）表现出优于阳性对照星形孢菌素（IC50 = 8.81 µM）的出色活性。同样，与参考标准相比，大多数化合物具有更高的抗增殖活性，IC50值为2.07至8.68 µM。选择两种细胞毒性衍生物4a和3d以评估其对VEGFR-2激酶的抑制能力。值得注意的是 化合物4a的IC50为0.36 µM，与星形孢菌素相当（IC50； 0.33 µM）。此外，它能够诱导prEG1凋亡，在G2 / M期阻止细胞生长并激活caspase-9。另一方面，观察到所有化合物对PC-3细胞系的细
• [EN] 2-SUBSTITUTED ISOFLAVONOID COMPOUNDS, MEDICAMENTS AND USES<br/>[FR] COMPOSÉS ISOFLAVONOÏDES SUBSTITUÉS EN POSITION 2, MÉDICAMENTS ET UTILISATIONS
  申请人：NOVOGEN RES PTY LTD

  公开号：WO2009003229A1

  公开（公告）日：2009-01-08

  2-Substituted isoflavonoid compounds and pharmaceutical compositions containing same are useful as anti-inflammatory agents and antioxidants and for the treatment of related diseases and conditions.

  2-取代异黄酮化合物和含有这些化合物的药物组合物可用作抗炎剂和抗氧化剂，用于治疗相关疾病和症状。
• Facile and direct synthesis of symmetrical acid anhydrides using a newly prepared powerful and efficient mixed reagent
  作者：Hamed Rouhi-Saadabad、Batool Akhlaghinia

  DOI：10.1515/chempap-2015-0042

  日期：2015.1.1

  An efficient mixed reagent for direct synthesis of symmetrical carboxylic anhydrides from carboxylic acids has been prepared. Carboxylic acids are converted to anhydrides using triphenylphosphine/trichloroisocyanuric acid under mild reaction conditions at room temperature. Short reaction time, excellent yields of products, low cost, availability of reagents, simple experimental procedure, and easy

  已经制备了用于从羧酸直接合成对称羧酸酐的有效混合试剂。在室温下，在温和的反应条件下，使用三苯膦/三氯异氰尿酸将羧酸转化为酸酐。该方法的主要优点是反应时间短，产物收率高，成本低，试剂的可获得性，实验步骤简单和产物后处理容易。

表征谱图