6-甲氧基烟酸甲酯 | 26218-80-4

• 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: 6-甲氧基烟酸甲酯
• 中文别名: 6-甲氧基烟碱甲酯；6-甲氧基吡啶-3-甲酸甲酯
• 英文名称: 6-methoxy-nicotinic acid methyl ester
• 英文别名: methyl 6-methoxynicotinate；methyl 6-methoxypyridine-3-carboxylate；methyl 2-methoxypyridine-5-carboxylate；6-Methoxy-nicotinsaeure-methylester
• CAS: 26218-80-4
• 化学式: C₈H₉NO₃
• mdl: MFCD00674130
• 分子量: 167.164
• InChiKey: OVLDWZNVBDRZNN-UHFFFAOYSA-N

物化性质

• 熔点：
  48-53°C
• 沸点：
  93 °C(Press: 3 Torr)
• 密度：
  1.156±0.06 g/cm3(Predicted)
• 保留指数：
  1582.8
• 稳定性/保质期：

  如果按照规格使用和储存，则不会分解。应避免接触氧化物、酸、还原剂以及碱。

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  48.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S36
• 危险类别码：
  R20/21/22
• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  保持贮藏器密封，并将其放入一个紧密封装的容器中。应储存在阴凉、干燥的地方。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Methyl 2-methoxypyridine-5-carboxylate
Product Name:
Synonyms: Methyl 2-methoxy-5-pyridinecarboxylate; Methyl 6-methoxynicotinate

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Methyl 2-methoxypyridine-5-carboxylate
Ingredient name:
CAS number: 26218-80-4

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H9NO3
Molecular weight: 167.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  6-甲氧基烟酸甲酯 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以51%的产率得到(6-甲氧基吡啶-3-基)甲醇
  参考文献：
  名称：

  取代的2-氧代-氮杂环庚烷衍生物是有效的口服活性γ-分泌酶抑制剂。

  摘要：

  将对异羟肟酸的筛选结果1精心制作为5,5-二甲基-2-氧杂正庚烷衍生物，该衍生物对γ-分泌酶（一种参与阿尔茨海默氏病的关键蛋白水解酶）具有较低的纳摩尔抑制作用。早期的ADME数据显示，双甲基二甲基类似物具有较高的代谢清除率，可以通过用生物等排双峰二氟基团替代来克服。讨论了合成和结构活性之间的关系，并提出了体内活性化合物。

  DOI：

  10.1016/j.bmcl.2007.10.074
• 作为产物：
  描述：

  2,6-二氯-3-三氯甲基吡啶 在 palladium on activated charcoal 盐酸 、 氢气 、 双氧水 、 sodium 作用下， 以 甲醇 、 硫酸 、 溶剂黄146 为溶剂， 反应 102.25h， 生成 6-甲氧基烟酸甲酯
  参考文献：
  名称：

  Dainter, Ronald S.; Suschitzky, Hans; Wakefield, Basil J., Journal of the Chemical Society. Perkin transactions I, 1988, p. 227 - 234

  摘要：

  DOI：

文献信息

• [EN] HETEROARYL SUBSTITUTED HETEROCYCLYL SULFONES<br/>[FR] SULFONES À HÉTÉROCYCLYLES À SUBSTITUTION HÉTÉROARYLE
  申请人：GRUENENTHAL GMBH

  公开号：WO2015158427A1

  公开（公告）日：2015-10-22

  The invention relates to aryl substituted heterocyclyl sulfones as voltage gated calcium channel blockers, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及芳基取代的杂环磺酮作为电压门控钙通道阻滞剂，以及含有这些化合物的药物组合物，还涉及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• Methods and compounds for inhibiting mrp1
  申请人：——

  公开号：US20030100576A1

  公开（公告）日：2003-05-29

  The present invention further relates to a method of inhibiting MRP1 in a mammal which comprises administering to a mammal in need thereof an effective amount of a compound of formula (I).

  本发明还涉及一种抑制哺乳动物中MRP1的方法，包括向需要的哺乳动物施用化合物(I)的有效量。
• Inhibitors of protein kinases
  申请人：Zeitlmann Lutz

  公开号：US20110224225A1

  公开（公告）日：2011-09-15

  Compounds of general Formula (I): wherein R 1 , R 2 , R 3 , R a , A, B and x are as defined herein are inhibitors of protein kinases in particular members of the cyclin-dependent kinase family and/or the glycogen synthase kinase 3 family and are useful in preventing and/or treating any type of pain, inflammatory disorders, cancer, immunological diseases, proliferative diseases, infectious diseases, cardiovascular diseases, metabolic disorders, renal diseases, neurologic and neuropsychiatric diseases and neurodegenerative diseases.

  通用式(I)的化合物： 其中R1、R2、R3、Ra、A、B和x的定义如本文所述，是特定于细胞周期蛋白激酶家族和/或糖原合成酶激酶3家族的抑制剂，并且在预防和/或治疗任何类型的疼痛、炎症性疾病、癌症、免疫性疾病、增殖性疾病、传染病、心血管疾病、代谢性疾病、肾脏疾病、神经和神经精神疾病以及神经退行性疾病方面具有用处。
• Method and compositions for identifying anti-HIV therapeutic compounds
  申请人：GILEAD SCIENCES, INC.

  公开号：US20040121316A1

  公开（公告）日：2004-06-24

  Methods are provided for identifying anti-HIV therapeutic compounds substituted with carboxyl ester or phosphonate ester groups. Libraries of such compounds are screened optionally using the novel enzyme GS-7340 Ester Hydrolase. Compositions and methods relating to GS-7340 Ester Hydrolase also are provided.

  提供了一种鉴定含有羧酸酯或磷酸酯基团抗HIV治疗化合物的方法。可以选择使用新型酶GS-7340酯水解酶筛选这类化合物的文库。还提供了与GS-7340酯水解酶相关的组合物和方法。
• Development of Inhibitors against <i>Mycobacterium abscessus</i> tRNA (m¹G37) Methyltransferase (TrmD) Using Fragment-Based Approaches
  作者：Andrew J. Whitehouse、Sherine E. Thomas、Karen P. Brown、Alexander Fanourakis、Daniel S.-H. Chan、M. Daben J. Libardo、Vitor Mendes、Helena I. M. Boshoff、R. Andres Floto、Chris Abell、Tom L. Blundell、Anthony G. Coyne

  DOI：10.1021/acs.jmedchem.9b00809

  日期：2019.8.8

  with improved efficacy. tRNA (m1G37) methyltransferase (TrmD) is a promising target for novel antibiotics. It is essential in Mab and other mycobacteria, improving reading frame maintenance on the ribosome to prevent frameshift errors. In this work, a fragment-based approach was employed with the merging of two fragments bound to the active site, followed by structure-guided elaboration to design potent

  脓肿分枝杆菌 (Mab) 是一种快速增长的多重耐药非结核分枝杆菌，对囊性纤维化和其他已有慢性肺部疾病的患者构成越来越大的威胁。单克隆抗体肺部感染很难治疗，有时甚至不可能治疗，会导致肺功能加速衰退和过早死亡。因此，迫切需要开发具有改善功效的新型抗生素。tRNA (m1G37) 甲基转移酶 (TrmD) 是新型抗生素的一个有前景的靶标。它对于 Mab 和其他分枝杆菌至关重要，可改善核糖体上的读码框维护以防止移码错误。在这项工作中，采用基于片段的方法，合并与活性位点结合的两个片段，然后进行结构引导的精加工，以设计针对 Mab TrmD 的有效纳摩尔抑制剂。其中几种化合物对分枝杆菌物种表现出有希望的活性，除了 Mab 之外，还包括结核分枝杆菌和麻风分枝杆菌，支持使用 TrmD 作为开发抗分枝杆菌化合物的靶点。