2-(2-硝基乙基)-[1,3]二氧戊烷 | 82891-99-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氧戊环
• 中文名称: 2-(2-硝基乙基)-[1,3]二氧戊烷
• 中文别名: 2-(2-硝基乙基)-1,3-二氧戊环；2-(2-硝乙基)-1,3-二氧戊环
• 英文名称: 2-(2-nitroethyl)-1,3-dioxolane
• CAS: 82891-99-4
• 化学式: C₅H₉NO₄
• mdl: MFCD00040621
• 分子量: 147.131
• InChiKey: ZYXOSRQIZOOVTN-UHFFFAOYSA-N

物化性质

• 沸点：
  68 °C(Press: 0.25 Torr)
• 密度：
  1.214±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  64.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2932999099
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P501,P261,P270,P210,P271,P264,P280,P370+P378,P337+P313,P305+P351+P338,P302+P352,P332+P313,P362,P301+P310+P330,P304+P340+P311,P403+P233,P403+P235,P405
• 危险品运输编号：
  2810
• 危险性描述：
  H301+H331,H315,H319,H227

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(2-Nitroethyl)-1,3-dioxolane
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: 2-(2-Nitroethyl)-1,3-dioxolane
CAS number: 82891-99-4

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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: C5H9NO4
Molecular weight: 147.1

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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, 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：

  2-(2-硝基乙基)-[1,3]二氧戊烷 在 hexacarbonyl molybdenum 甲酸 、 异氰酸苯酯 作用下， 以 水 、 溶剂黄146 、 乙腈 、 苯 为溶剂， 反应 27.0h， 生成 2-苯基吡喃-4-酮
  参考文献：
  名称：

  由异恶唑合成吡喃-4-酮

  摘要：

  据报道由异恶唑合成单，二和三取代的吡喃-4-酮。异恶唑可以由容易获得的起始原料合成，并与Mo（CO）6进行还原裂解反应生成烯氨基酮中间体，然后在酸性条件下环化成吡喃-4-酮。

  DOI：

  10.1016/s0040-4039(02)00567-1
• 作为产物：
  描述：

  2-(2-溴乙基)-1,3-二恶烷 在 sodium nitrite 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 以35%的产率得到2-(2-硝基乙基)-[1,3]二氧戊烷
  参考文献：
  名称：

  氟化硝基化合物的亨利反应

  摘要：

  据报道，氟化硝基化合物与各种芳族醛和氟化脂肪族醛的亨利（硝基醛醇）反应生成带有氟化季碳中心的β-氟-β-硝基醇。通过X射线单晶分析确定2-氟-2-硝基-1-（4-硝基苯基）-3-苯基丙醇（5bf）的主要非对映异构体的相对构型。

  DOI：

  10.1016/j.jfluchem.2011.09.004

文献信息

• [EN] NOVEL COMPOUNDS AS INHIBITORS OF DNA METHYLTRANSFERASES<br/>[FR] UTILISATION DE NOUVEAUX COMPOSÉS COMME INHIBITEURS D'ADN MÉTHYLTRANSFÉRASES
  申请人：FUNDACIÓN PARA LA INVESTIGACIÓN MÉDICA APLICADA

  公开号：WO2017085053A1

  公开（公告）日：2017-05-26

  It relates to the compounds of formula (I), or their pharmaceutically or veterinary acceptable salts, or their stereoisomers or mixtures thereof, wherein A, R1, R2, and R3 are as defined herein, which are inhibitors of one or more DNMTs selected from the group consisting of DNMT1, DNMT3A and DNMT3B. It also relates to pharmaceutical or veterinary compositions containing them, and to their use in medicine, in particular in the treatment and/or prevention of cancer, fibrosis and/or immunomodulation.

  它涉及公式（I）的化合物，或它们的药用或兽用可接受的盐，或它们的立体异构体或混合物，其中A，R1，R2和R3如本文所述定义，它们是选自DNMT1，DNMT3A和DNMT3B的一类或多类DNMT的抑制剂。它还涉及包含它们的药用或兽用组合物，以及它们在医学中的应用，特别是在治疗和/或预防癌症、纤维化和/或免疫调节方面的应用。
• Monoacylglycerol Lipase Modulators
  申请人：Janssen Pharmaceutica NV

  公开号：US20200102303A1

  公开（公告）日：2020-04-02

  Fused compounds of Formula (I) and Formula (II), pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions associated with MGL modulation, such as those associated with pain, psychiatric disorders, neurological disorders (including, but not limited to major depressive disorder, treatment resistant depression, anxious depression, bipolar disorder), cancers and eye conditions. Wherein R 1 , R 2 , R 2a , R 3 , R 3a , R 4 , and R 4a are defined herein.

  化合物的结构式（I）和结构式（II），含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗与MGL调节相关的疾病状态、紊乱和病况的方法，例如与疼痛、精神障碍、神经障碍（包括但不限于重性抑郁障碍、治疗抵抗性抑郁症、焦虑性抑郁症、躁郁症）、癌症和眼部疾病相关的方法。 其中R1、R2、R2a、R3、R3a、R4和R4a在此处定义。
• METHODS FOR THE PREPARATION OF PYRAZOLE-CONTAINING COMPOUNDS
  申请人：Deng Xiaohu

  公开号：US20070260057A1

  公开（公告）日：2007-11-08

  The present invention is directed to novel processes for the preparation of fused pyrazole compounds, useful for the treatment of disorders and conditions mediated by serotonin receptor activity.

  本发明涉及一种用于制备融合吡唑化合物的新型方法，该化合物对通过5-羟色胺受体活性介导的疾病和症状的治疗具有用处。
• Synthesis of Nitro Alcohols by Riboflavin Promoted Tandem Nef‐Henry Reactions on Nitroalkanes
  作者：Gabriele Lupidi、Alessandro Palmieri、Marino Petrini

  DOI：10.1002/adsc.202001344

  日期：2021.2.2

  We disclose a unprecedented riboflavin promoted Nef reaction of primary nitroalkanes coupled with a nitroaldol reaction. This tandem process allows the synthesis of functionalized nitro alcohols under mild reaction conditions. Secondary nitroalkanes fail to give the expected nitroaldol products although they are consumed under the reaction conditions.

  我们公开了空前的核黄素促进伯硝基烷烃的Nef反应与硝基醛醇反应的结合。该串联过程允许在温和的反应条件下合成官能化的硝基醇。尽管仲硝基烷烃在反应条件下被消耗，但它们不能提供预期的硝基醛醇产物。
• Cyclic amidino agents useful as nitric oxide synthase inhibitors
  申请人：G.D. Searle & Co.

  公开号：US06011028A1

  公开（公告）日：2000-01-04

  The current invention discloses useful amidino derivative useful as nitric oxide synthase inhibitors.

  当前的发明揭示了作为一氧化氮合酶抑制剂有用的胍基衍生物。