2-氨基-4-甲基吡啶-3-甲酸 | 38076-82-3

• 物质功能分类: 医药中间体 - 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: 2-氨基-4-甲基吡啶-3-甲酸
• 中文别名: 2-氨基-4-甲基烟酸
• 英文名称: 2-amino-4-methylnicotinic acid
• 英文别名: 2-amino-4-methylpyridine-3-carboxylic acid
• CAS: 38076-82-3
• 化学式: C₇H₈N₂O₂
• 分子量: 152.153
• InChiKey: VLGIIWGQCIFWPV-UHFFFAOYSA-N

物化性质

• 沸点：
  274.61°C (rough estimate)
• 密度：
  1.2804 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  76.2
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 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:	2-Amino-4-Methylnicotinic Acid Material Safety Data Sheet
Synonym:	None Known
CAS:	38076-82-3

Section 1 - Chemical Product MSDS Name:2-Amino-4-Methylnicotinic Acid Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
38076-82-3	2-Amino-4-Methylnicotinic Acid	ca. 100	unlisted

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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 38076-82-3: Personal Protective Equipment Eyes: 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 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: Not available.
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: C7H8N2O2
Molecular Weight: 152

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
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# 38076-82-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Amino-4-Methylnicotinic 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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Not regulated as a hazardous material.

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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# 38076-82-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 38076-82-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 38076-82-3 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：

  2-氨基-4-甲基吡啶-3-甲酸 在 四丁基碘化铵 、 potassium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 methyl 2-[5-methyl-4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-3-yl]acetate
  参考文献：
  名称：

  [EN] OXADIAZOLONES AS TRANSIENT RECEPTOR POTENTIAL CHANNEL INHIBITORS
  [FR] OXADIAZOLONES EN TANT QU'INHIBITEURS DE CANAL POTENTIEL RÉCEPTEUR TRANSITOIRE

  摘要：

  该发明涉及式(I)的化合物及其药用可接受的盐。此外，本发明涉及制备方法和使用式(I)的化合物的方法，以及含有这种化合物的药物组合物。这些化合物可能在治疗由TRPA1介导的疾病和症状，如疼痛方面有用。

  公开号：

  WO2018096159A1
• 作为产物：
  描述：

  2-氨基-3-氰基-4-甲基吡啶 在 potassium hydroxide 作用下， 以 水 为溶剂， 生成 2-氨基-4-甲基吡啶-3-甲酸
  参考文献：
  名称：

  [EN] OXADIAZOLONES AS TRANSIENT RECEPTOR POTENTIAL CHANNEL INHIBITORS
  [FR] OXADIAZOLONES EN TANT QU'INHIBITEURS DE CANAL POTENTIEL RÉCEPTEUR TRANSITOIRE

  摘要：

  该发明涉及式(I)的化合物及其药用可接受的盐。此外，本发明涉及制备方法和使用式(I)的化合物的方法，以及含有这种化合物的药物组合物。这些化合物可能在治疗由TRPA1介导的疾病和症状，如疼痛方面有用。

  公开号：

  WO2018096159A1

文献信息

• SUBSTITUTED 7-AZABICYCLES AND THEIR USE AS OREXIN RECEPTOR MODULATORS
  申请人：COATE Heather R.

  公开号：US20160046640A1

  公开（公告）日：2016-02-18

  The present invention is directed to compounds of Formula I: wherein ring A is phenyl, naphihalenyl, pyridyl, quinolinyl, isoquinolinyl, imidazopyridyl, furanyi, tlisazolyl, isoxazolvl, pyrazolyl, imidazothiazolyi, benzimidazolyl, or indazolyi; R 1 is H, alky], aikoxy, hydroxyalkylene, OH, halo, phenyl, triazolyl, oxazolyl, isoxazofyl, pyridyl, pyrimidinyl, pyrazinyl, pyridazmyl, piperazinyl, pyrazolyl, oxadiazolvl, pyrrolidinyl, thiophenyi, morpholinyl, or dialkyiamino; R 2 is H, alkyl, aikoxy, hydroxyalkylene, or halo; Z is NH, N-alkyl, or O; R 5 is pyridyl, pyrimidinyl, pyrazinyl, pyridazmyl, qumazolinyi, quinoxalinyl, pyrazolyl, benzoxazolyl, imidazopyrazinyl, triazolopyrazinyl, optionally substituted with a one or two substituents independently selected from the group consisting of alkyl, aikoxy, or halo; and n is 0 or 1, Methods of making the compounds of Formula 1 are also described. The invention also relates to pharmaceutical compositions comprising compounds of Formula I. Methods of using the compounds of the invention are also within the scope of the invention.

  本发明涉及式I的化合物：其中环A为苯基、萘基、吡啶基、喹啉基、异喹啉基、咪唑吡啉基、呋喃基、噻唑基、异噁唑基、吡唑基、咪唑噻唑基、苯并咪唑基或吲哚基；R1为H、烷基、烷氧基、羟基烷基、OH、卤素、苯基、三唑基、噁唑基、异噁唑基、吡啶基、嘧啶基、吡嗪基、吡啶并嗪基、哌嗪基、吡唑基、噁二唑基、吡咯烷基、噻吩基、吗啉基或二烷氨基；R2为H、烷基、烷氧基、羟基烷基或卤素；Z为NH、N-烷基或O；R5为吡啶基、嘧啶基、吡嗪基、吡啶并嗪基、喹唑啉基、喹喹啉基、吡唑基、苯并噁唑基、咪唑吡嗪基、三唑咪唑基，可选地取代一个或两个独立选择自烷基、烷氧基或卤素的基团；n为0或1，还描述了制备式I化合物的方法。本发明还涉及包含式I化合物的药物组合物。本发明还涉及使用该化合物的方法。
• OXADIAZOLE TRANSIENT RECEPTOR POTENTIAL CHANNEL INHIBITORS
  申请人：Genentech, Inc.

  公开号：US20190284179A1

  公开（公告）日：2019-09-19

  The invention relates to compounds of formula I: and pharmaceutically acceptable salts thereof wherein A, X, R 1 , R 4 and n are as defined herein. In addition, the present invention relates to methods of manufacturing and methods of using the compounds of formula I as well as pharmaceutical compositions containing such compounds. The compounds may be useful in treating diseases and conditions mediated by TRPA1, such as pain.

  这项发明涉及以下式I的化合物： 以及其药学上可接受的盐，其中A、X、R 1 、R 4 和n如本文所定义。此外，本发明涉及制造和使用式I化合物的方法，以及含有这些化合物的药物组合物。这些化合物可能在治疗由TRPA1介导的疾病和症状方面有用，如疼痛。
• [EN] TREATMENT OF CHAGAS DISEASE<br/>[FR] TRAITEMENT DE LA MALADIE DE CHAGAS
  申请人：UNIV DUNDEE

  公开号：WO2015189595A1

  公开（公告）日：2015-12-17

  The invention provides compounds of the formula: wherein L1 and L2 are independently selected from O and S; R1 is C3-C6straight or branched alkyl, C3-C7cycloalkyl, C5-C7cycloalkenyl, adamantly, phenyl or saturated heterocyclyl, any of which being optionally substituted; R2 is H, methyl or ethyl; R5 is NRxCORy, NRxRy, CH2COCH3, CH2C≡N, or a 5- or 6-membered heteroaryl group which is optionally substituted; X, Y and Z are independently N or CH; Rx is independently H or C1-C4alkyl; Ry is independently H, CrC4alkyl, phenyl or benzyl, either of which is optionally substituted; n is 0-3; salts, hydrates and N-oxides, wherein the optional substituents are further defined in the claims. The compounds have utility in the prophylaxis or treatment of trypanosomal diseases, such as T. cruzi (Chagas disease).

  该发明提供了以下式的化合物：其中L1和L2分别选自O和S；R1为C3-C6直链或支链烷基，C3-C7环烷基，C5-C7环烯基，脱氢胆固醇，苯基或饱和杂环烷基，其中任一可选择地被取代；R2为H，甲基或乙基；R5为NRxCORy，NRxRy，CH2COCH3，CH2C≡N，或者是可选择地被取代的5-或6-成员杂芳基团；X、Y和Z分别为N或CH；Rx分别为H或C1-C4烷基；Ry分别为H，CrC4烷基，苯基或苄基，其中任一可选择地被取代；n为0-3；盐、水合物和N-氧化物，其中可选择的取代基在权利要求中进一步定义。这些化合物在预防或治疗锥虫病等锥虫病方面具有用途。
• Optimization of a Novel Quinazolinone-Based Series of Transient Receptor Potential A1 (TRPA1) Antagonists Demonstrating Potent in Vivo Activity
  作者：Laurie B. Schenkel、Philip R. Olivieri、Alessandro A. Boezio、Holly L. Deak、Renee Emkey、Russell F. Graceffa、Hakan Gunaydin、Angel Guzman-Perez、Josie H. Lee、Yohannes Teffera、Weiya Wang、Beth D. Youngblood、Violeta L. Yu、Maosheng Zhang、Narender R. Gavva、Sonya G. Lehto、Stephanie Geuns-Meyer

  DOI：10.1021/acs.jmedchem.6b00039

  日期：2016.3.24

  developing a transient receptor potential A1 (TRPA1) antagonist for the treatment of pain due to a wealth of data implicating its role in pain pathways. Despite this, identification of a potent small molecule tool possessing pharmacokinetic properties allowing for robust in vivo target coverage has been challenging. Here we describe the optimization of a potent, selective series of quinazolinone-based

  由于大量数据暗示了其在疼痛途径中的作用，因此开发一种用于治疗疼痛的瞬时受体电位A1（TRPA1）拮抗剂引起了人们的极大兴趣。尽管如此，鉴定具有药代动力学特性以允许强大的体内靶标覆盖的有效小分子工具一直具有挑战性。在这里，我们描述了一种有效的，选择性的基于喹唑啉酮的TRPA1拮抗剂系列的优化。高通量筛选确定4，它们具有有希望的效价和选择性。一种策略旨在优化效能同时增加极性，以改善内在清除率，最终发现嘌呤酮27（AM-0902），这是一种有效的TRPA1选择性拮抗剂，具有药代动力学特性，可在体内对大鼠TRPA1 IC 50进行30倍以上的覆盖。化合物27在大鼠中表现出对AITC诱导的退缩的剂量依赖性抑制作用，从而证实了其作为研究TRPA1在体内疼痛模型中作用的工具的效用。
• 2,3-Dihydrocyclopenta[d]pyrido[1,2-a]pyrimidin-10(1H)-one and its
  申请人：E. R. Squibb & Sons, Inc.

  公开号：US03965100A1

  公开（公告）日：1976-06-22

  Compounds of the formula ##SPC1## Are provided which are useful as central nervous system depressants.

  提供了化学式为##SPC1##的化合物，可用作中枢神经系统抑制剂。