1,4-二氧杂烷-2-羧酸 | 89364-41-0

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二恶烷
• 中文名称: 1,4-二氧杂烷-2-羧酸
• 中文别名: 1,4-二氧六环-2-甲酸
• 英文名称: 1,4-dioxane-2-carboxylic acid
• CAS: 89364-41-0
• 化学式: C₅H₈O₄
• mdl: MFCD06260725
• 分子量: 132.116
• InChiKey: VGBAYGFELCUXBS-UHFFFAOYSA-N

物化性质

• 熔点：
  83.5-85 °C(Solv: carbon tetrachloride (56-23-5))
• 沸点：
  288.5±35.0 °C(Predicted)
• 密度：
  1.310±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,4-Dioxane-2-carboxylic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1,4-Dioxane-2-carboxylic acid
CAS number: 89364-41-0

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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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.
Store in closed vessels.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C5H8O4
Molecular weight: 132.1

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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.

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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

制备方法与用途

简介

1,4-二氧六环-2-甲酸是一种羧酸类衍生物，可通过将1,4-二噁烷作为反应原料制备中间体1,4-二噁烷-2-甲腈，并进一步水解得到。该化合物可用于制备N-甲氧基-N-甲基-1,4-二噁烷-2-甲酰胺。

应用

1,4-二氧六环-2-甲酸作为羧酸类衍生物，可用作医药合成中间体。

反应信息

• 作为反应物：
  描述：

  1,4-二氧杂烷-2-羧酸 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 、 乙醚 、 二氯甲烷 为溶剂， 反应 16.75h， 生成 1-(1,4-dioxan-2-yl)ethanone
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF INFLAMMATORY DISORDERS
  [FR] NOUVEAUX COMPOSÉS ET COMPOSITIONS PHARMACEUTIQUES DE CEUX-CI POUR LE TRAITEMENT DE TROUBLES INFLAMMATOIRES

  摘要：

  本发明公开了根据式I的化合物，其中R1、R2和Cy如本文所定义。本发明涉及化合物、制备该化合物的方法、包含该化合物的药物组合物以及通过给予该化合物进行预防和/或治疗炎症性疾病、自身免疫疾病、疼痛、纤维化和/或增殖性疾病的方法。

  公开号：

  WO2020200898A1
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 作用下， 生成 1,4-二氧杂烷-2-羧酸
  参考文献：
  名称：

  Preparation and Derivatives of Cyano-1,4-dioxane

  摘要：

  DOI：

  10.1021/ja01611a096

文献信息

• [EN] AZETIDIN-3-YLMETHANOL DERIVATIVES AS CCR6 RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS D'AZÉTIDIN-3-YLMÉTHANOL EN TANT QUE MODULATEURS DU RÉCEPTEUR CCR6
  申请人：IDORSIA PHARMACEUTICALS LTD

  公开号：WO2021219849A1

  公开（公告）日：2021-11-04

  The present invention relates to compounds of Formula (I), their synthesis and use as CCR6 receptor modulators for the treatment or prevention of various diseases, conditions or disorders.

  本发明涉及式(I)化合物，其合成以及作为CCR6受体调节剂用于治疗或预防各种疾病、状况或障碍。
• [EN] DOPAMINE D3 RECEPTOR ANTAGONISTS HAVING A BICYCLO MOIETY<br/>[FR] ANTAGONISTES DU RÉCEPTEUR D3 DE LA DOPAMINE AYANT UN FRAGMENT BICYCLO
  申请人：INDIVIOR UK LTD

  公开号：WO2017021920A1

  公开（公告）日：2017-02-09

  The disclosure provides compounds having formula (I), wherein the substituents are as defined herein. The compounds are useful for modulating the dopamine D3 receptor and for treating conditions associated therewith, such as addictions, drug dependency, and psychiatric conditions.

  该披露提供了具有化学式（I）的化合物，其中取代基如本文所定义。这些化合物可用于调节多巴胺D3受体，并用于治疗与之相关的疾病，如成瘾、药物依赖和精神疾病。
• メタ位に置換基を有する芳香族六員環誘導体
  申请人：第一三共株式会社

  公开号：JP2016128387A

  公开（公告）日：2016-07-14

  【課題】優れたレチノイン酸受容体関連オーファン受容体γｔ阻害作用を有する化合物の提供。【解決手段】式（Ｉ）で表される化合物又はその薬理上許容される塩。［Ｒ１は置換基群Ａで１〜４個置換されていてもよいＣ３−Ｃ６シクロアルキル基又はフェニル基；Ｒ２はＨ、Ｃ２−Ｃ７カルボキシアルキル基、ＯＨ等；式−Ｕ−Ｔ−は式−ＣＨ２−ＣＨ２−又は式−ＣＨ＝ＣＨ−；Ｒ３及びＲ４は各々独立にＨ、ハロゲン又はＣ１−Ｃ６アルキル基；Ｙはメチレン基又はＯ；Ｒ５は置換基群Ｂで１〜４個置換されていてもよいフェニル基、ピリジル基等；Ｑ１はＮ又は式＝Ｃ（Ｒ６）−；Ｑ２はＮ又は式＝Ｃ（Ｒ７）−；Ｒ６及びＲ７は各々独立にＨ、ハロゲン等；置換基群ＡはＣ１−Ｃ６アルキルスルホニル基等；置換基群Ｂはハロゲン、Ｃ１−Ｃ６アルキル基、水酸基等］【選択図】なし

  提供具有优良的视黄醇酸受体相关孤儿受体γt抑制作用的化合物。该化合物或其药理上可接受的盐由式（I）表示。[R1可以是经过1至4个取代基团A取代的C3-C6环烷基或苯基；R2为H、C2-C7羧基烷基、OH等；式-U-T-为式-CH2-CH2-或式-CH=CH-；R3和R4各自独立地为H、卤素或C1-C6烷基；Y为亚甲基或O；R5可以是经过1至4个取代基团B取代的苯基、吡啶基等；Q1为N或式=C(R6)-；Q2为N或式=C(R7)-；R6和R7各自独立地为H、卤素等；取代基团A为C1-C6烷基磺酰基等；取代基团B为卤素、C1-C6烷基、羟基等]【选择图】无
• [EN] MACROCYCLIC MCL-1 INHIBITORS AND METHODS OF USE<br/>[FR] INHIBITEURS MACROCYCLIQUES DE MCL-1 ET MÉTHODES D'UTILISATION
  申请人：ABBVIE INC

  公开号：WO2019035911A1

  公开（公告）日：2019-02-21

  The present disclosure provides for compounds of formula (I), wherein A2, A3, A4, A6, A7, A8, A15, RA, R5, R9, R10A, R10B, R11, R12, R13, R14, R16, W, X, and Y have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions, including cancer. Also provided are pharmaceutical compositions comprising compounds of formula (I).

  本公开提供了式(I)的化合物，其中A2、A3、A4、A6、A7、A8、A15、RA、R5、R9、R10A、R10B、R11、R12、R13、R14、R16、W、X和Y具有规范中定义的任何值，以及其药学上可接受的盐，这些化合物在治疗疾病和病况，包括癌症方面是有用的。还提供了包含式(I)化合物的药物组合物。
• Design, synthesis, and biological evaluation of a novel series of peripheral-selective noradrenaline reuptake inhibitors—Part 2
  作者：Tomoya Yukawa、Ikuo Fujimori、Taku Kamei、Yoshihisa Nakada、Nobuki Sakauchi、Masami Yamada、Yusuke Ohba、Hiroyuki Ueno、Maiko Takiguchi、Masako Kuno、Izumi Kamo、Hideyuki Nakagawa、Yasushi Fujioka、Tomoko Igari、Yuji Ishichi、Tetsuya Tsukamoto

  DOI：10.1016/j.bmc.2016.05.038

  日期：2016.7

  stress urinary incontinence to overcome adverse effects associated with central action. Herein, we describe our medicinal chemistry approach to discover peripheral-selective noradrenaline reuptake inhibitors to avert the risk of P-gp-mediated DDI at the blood–brain barrier. We observed that steric shielding of the hydrogen-bond acceptors and donors (HBA and HBD) of compound 1 reduced the multidrug resistance

  周围选择性抑制去甲肾上腺素再摄取是一种新型的机制，用于治疗压力性尿失禁，以克服与中枢作用相关的不良反应。在这里，我们描述了我们的药物化学方法，以发现外周选择性去甲肾上腺素再摄取抑制剂，从而避免血脑屏障中P-gp介导的DDI的风险。我们观察到，化合物1的氢键受体和供体（HBA和HBD）的空间屏蔽降低了多药抗性蛋白1（MDR1）的外排比率。但是，所得化合物6在体外表型研究中，甲氧基乙酰胺衍生物（一种甲氧基乙酰胺衍生物）主要由CYP2D6和CYP2C19代谢，这暗示了基于CYP遗传多态性的PK变异的风险。在重要的代谢性热点中，将氢原子替换为氘原子，生成化合物13，该化合物主要被CYP3A4代谢。据我们所知，这项研究代表了氘替代主要代谢酶的影响的第一份报告。的化合物13，ñ - [（6-小号，7 - [R）-7-（4-氯-3-氟苯基）-1,4-氧氮杂环庚-6-基]甲基} -2 - [（2- ħ