2-氯-3-氰基-6-甲基-5-硝基异烟酸乙酯 | 72701-63-4

• 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: 2-氯-3-氰基-6-甲基-5-硝基异烟酸乙酯
• 英文名称: 2-chloro-3-cyano-6-methyl-5-nitro-isonicotinic acid ethyl ester
• 英文别名: 2-Chlor-3-cyan-6-methyl-5-nitro-isonicotinsaeure-aethylester；2-chloro-3-cyano-6-methyl-5-nitro-4-pyridinecarboxylic acid, ethyl ester；2-Methyl-3-nitro-5-cyan-6-chlor-pyridin-carbonsaeure-(4)-ethylester；Ethyl 2-chloro-3-cyano-6-methyl-5-nitroisonicotinate；ethyl 2-chloro-3-cyano-6-methyl-5-nitropyridine-4-carboxylate
• CAS: 72701-63-4
• 化学式: C₁₀H₈ClN₃O₄
• 分子量: 269.644
• InChiKey: SEHVSYSJEKTOTF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  109
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2933399090

SDS

Name:	Ethyl 2-chloro-3-cyano-6-methyl-5-nitroisonicotinate tech Material Safety Data Sheet
Synonym:
CAS:	72701-63-4

Section 1 - Chemical Product MSDS Name:Ethyl 2-chloro-3-cyano-6-methyl-5-nitroisonicotinate tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
72701-63-4	Ethyl 2-chloro-3-cyano-6-methyl-5-nitr		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:
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# 72701-63-4: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 55 - 60 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: C10H8ClN3O4
Molecular Weight: 270

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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:
Hydrogen chloride, chlorine, hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 72701-63-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 2-chloro-3-cyano-6-methyl-5-nitroisonicotinate - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37 Wear suitable protective clothing and
gloves.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 72701-63-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 72701-63-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 72701-63-4 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-氯-3-氰基-6-甲基-5-硝基异烟酸乙酯 在 盐酸 、 Pd-BaSO₄ 、 乙醇 、 溶剂黄146 、 tin(ll) chloride 作用下， 生成 5-Amino-6-methyl-cinchomeronsaeure
  参考文献：
  名称：

  Ichiba; Emoto, Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1941, vol. 38, p. 347,350

  摘要：

  DOI：
• 作为产物：
  描述：

  乙酰丙酮酸乙酯 在 硝酸 、 二乙胺 、 三氯化磷 作用下， 以 乙酸酐 、 氯苯 为溶剂， 生成 2-氯-3-氰基-6-甲基-5-硝基异烟酸乙酯
  参考文献：
  名称：

  3-Deoxy-3-fluoropyridoxamine 5'-Phosphate：辅酶 B6Analog 的合成及化学和生物学特性

  摘要：

  CDP-6-deoxy-l-threo-d-glycero-4-hexulose 的 C-3 脱氧是蛔虫糖生物合成的关键步骤，蛔虫糖是在假结核耶尔森氏菌的脂多糖中发现的 3,6-双脱氧糖。这种转化是通过 CDP-6-deoxy-l-threo-d-glycero-4-hexulose-3-dehydrase (E1) 和 CDP-6-deoxy-l-threo-d-glycero-4-hexulose 的催化实现的-3-脱水酶还原酶 (E3) 由可逆脱水启动，然后从 NADH 逐步电子转移以还原生成的葡萄糖 - PMP 加合物。在 E1-E3 催化过程中，EPR 检测到一种有机自由基中间体，其特征与苯氧基自由基一致。假设它的形成涉及葡萄糖-PMP 中间体的互变异构化为 PMP-醌甲基化物物种，然后在还原过程中充当电子受体。为了获得支持该机制的进一步实验证据，合成了标题化合物 (F-PMP)

  DOI：

  10.1021/ja9632668

文献信息

• Microwave assisted Leimgruber–Batcho reaction for the preparation of indoles, azaindoles and pyrroylquinolines
  作者：Jason Siu、Ian R. Baxendale、Steven V. Ley

  DOI：10.1039/b313012f

  日期：——

  catalysed Leimgruber-Batcho indole synthesis using microwave acceleration is described. This approach has permitted the preparation of a variety of heteroaromatic enamine intermediates in good yield and high purities. Subsequent catalytic hydrogenation reactions, under various conditions including the use of a solid-phase encapsulated catalyst, furnish the corresponding indole derivatives in good yields

  描述了开发利用微波加速的路易斯酸催化的Leimgruber-Batcho吲哚合成的增强条件。该方法允许以高收率和高纯度制备各种杂芳族烯胺中间体。随后的催化氢化反应，在各种条件下，包括使用固相包封的催化剂，以良好的收率提供了相应的吲哚衍生物。
• Ichiba; Emoto, Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1941, vol. 38, p. 347,350
  作者：Ichiba、Emoto

  DOI：——

  日期：——
• Velluz; Amiard, Bulletin de la Societe Chimique de France, 1947, p. 136,139
  作者：Velluz、Amiard

  DOI：——

  日期：——
• Design and Synthesis of New Templates Derived from Pyrrolopyrimidine as Selective Multidrug-Resistance-Associated Protein Inhibitors in Multidrug Resistance
  作者：Shouming Wang、Nan Chi Wan、John Harrison、Warren Miller、Irina Chuckowree、Sukhjit Sohal、Timothy C. Hancox、Stewart Baker、Adrian Folkes、Francis Wilson、Deanne Thompson、Simon Cocks、Hayley Farmer、Anthony Boyce、Caroline Freathy、Jan Broadbridge、John Scott、Paul Depledge、Richard Faint、Prakash Mistry、Peter Charlton

  DOI：10.1021/jm0310129

  日期：2004.3.1

  In our continued effort to identify selective MRP1 modulators, we have developed two novel templates, 3 and 4, through rational drug design by identifying the key pharmacophore interaction at the 7-position of the pyrrolopyrimidine template 1. Further synthesis and SAR work on these novel templates gave a number of potent MRP1 modulators with great selectivity against Pgp. Additional studies to reduce the CYP3A4 inhibition are also reported. Several compounds of these classes were subjected to in vivo xenograft studies and in vivo efficacies were demonstrated.
• Research on thienopyridines and pyridothienopyrimidines. 1. Synthesis of some substituted 3-aminothieno[2,3-b]pyridines
  作者：V. I. Shvedov、T. P. Sycheva、T. V. Sakovich

  DOI：10.1007/bf00471900

  日期：1979.10