5,5-双(溴甲基)-2-苯基-1,3-二噁烷 | 3733-29-7

• 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: 5,5-双(溴甲基)-2-苯基-1,3-二噁烷
• 中文别名: 5,5-双(溴甲基)-2-苯基-1,3-二恶烷
• 英文名称: 5,5-bis(bromomethyl)-2-phenyl-1,3-dioxane
• 英文别名: 2-Phenyl-5,5-bis(brommethyl)-1,3-dioxan
• CAS: 3733-29-7
• 化学式: C₁₂H₁₄Br₂O₂
• 分子量: 350.05
• InChiKey: VGUUZSMFETVOJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5,5-Bis(bromomethyl)-2-phenyl-1,3-dioxane
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: 5,5-Bis(bromomethyl)-2-phenyl-1,3-dioxane
CAS number: 3733-29-7

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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, refrigerated.
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: C12H14Br2O2
Molecular weight: 350.0

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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, hydrogen bromide.

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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：

  5,5-双(溴甲基)-2-苯基-1,3-二噁烷 在 sodium disulfide 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以52%的产率得到8-phenyl-7,9-dioxa-2,3-dithia-spiro[4.5]decan
  参考文献：
  名称：

  含有1,2-二硫杂环戊烷单元的新型螺环烷和聚螺环烷的合成，立体化学和吸附研究

  摘要：

  报道了一系列含有（聚）螺烷1,2-二硫杂环戊烷单元的新型环状二硫化物的合成和立体化学。还包括对这些化合物在金表面上的自组装单分子膜（SAMs）的研究。使用分子力学计算，通过IR光谱法确定所得SAM的特征。

  DOI：

  10.1002/jhet.5570440303
• 作为产物：
  描述：

  季戊四醇 在 盐酸 、 氢溴酸 、 乙酸酐 、 对甲苯磺酸 作用下， 以 乙醇 、 甲苯 为溶剂， 生成 5,5-双(溴甲基)-2-苯基-1,3-二噁烷
  参考文献：
  名称：

  葫芦[8]尿嘧啶与季戊四醇衍生物客体的客体复合体†

  摘要：

  已经设计和合成了一系列季戊四醇衍生物的第一代树状客体。调查复杂的结构葫芦[8]（Q [8]）和基于1 H NMR技术的客体显示，主体Q [8]选择性地包含了第一代树状客体的不同分支，并形成了具有不同结构构象的包合物。从电子吸收光谱学获得的实验结果表明，基于Q [8]的主体－客体包合物的1：1比例具有中等稳定性，平均形成常数为10 4 L mol -1。的一些客人的单晶结构（G5和G6）和Q [8] -访客络合物（Q [8] - G4和Q [8] - G6）进一步证实，但在某些情况下违背的研究成果1水溶液中的1 H NMR技术和电子吸收光谱。

  DOI：

  10.1039/c0nj00752h

文献信息

• Synthesis of 2-azaspiro[3.3]heptane-derived amino acids: ornitine and GABA analogues
  作者：Dmytro S. Radchenko、Oleksandr O. Grygorenko、Igor V. Komarov

  DOI：10.1007/s00726-009-0467-9

  日期：2010.7

  of 6-amino-2-azaspiro[3.3]heptane-6-carboxylic acid and 2-azaspiro[3.3]heptane-6-carboxylic acid was performed. Both four-membered rings in the spirocyclic scaffold were constructed by subsequent ring closure of corresponding 1,3-bis-electrophiles at 1,1-C- or 1,1-N-bis-nucleophiles. The two novel amino acids were added to the family of the sterically constrained amino acids for the use in chemistry

  进行了6-氨基-2-氮杂螺[3.3]庚烷-6-羧酸和2-氮杂螺[3.3]庚烷-6-羧酸的合成。通过随后在1，1- C-或1，1 - N-双-亲核试剂上将相应的1，3-双-亲电试剂闭环来构建螺环骨架中的两个四元环。将这两种新氨基酸添加到空间受限氨基酸家族中，以用于化学，生物化学和药物设计。
• Cyclobutane-Derived Diamines: Synthesis and Molecular Structure
  作者：Dmytro S. Radchenko、Sergiy O. Pavlenko、Oleksandr O. Grygorenko、Dmitriy M. Volochnyuk、Svitlana V. Shishkina、Oleg V. Shishkin、Igor V. Komarov

  DOI：10.1021/jo101271h

  日期：2010.9.3

  Cyclobutane diamines (i.e., cis- and trans-1,3-diaminocyclobutane, 6-amino-3-azaspiro[3.3]heptane, and 3,6-diaminospiro[3.3]heptane) are considered as promising sterically constrained diamine building blocks for drug discovery. An approach to the syntheses of their Boc-monoprotected derivatives has been developed aimed at the preparation of multigram amounts of the compounds. These novel synthetic

  环丁烷二胺（即顺式和反式-1,3-二氨基环丁烷，6-氨基-3-氮杂螺[3.3]庚烷和3,6-二氨基螺[3.3]庚烷）被认为是有前途的受空间约束的二胺结构药物发现。已经开发了合成其Boc单保护衍生物的方法，旨在制备多克量的化合物。这些新颖的合成方案利用经典的丙二酸酯烷基化化学方法来构建环丁烷环。环丁烷二胺衍生物的构象偏好已通过X射线衍射进行了评估，并与空间受限的二胺的文献数据进行了比较，后者是市售药物的组成部分。
• ROCK激酶抑制剂的硝基氧衍生物
  申请人：维眸生物科技（上海）有限公司

  公开号：CN111217834B

  公开（公告）日：2021-10-26

  本发明提供了一种NO供体的小分子化合物，其特征在于：为由如下结构式I所示的化合物或其立体异构体，几何异构体，互变异构体，消旋体，氘代同位素衍生物，水合物，溶剂化物，代谢产物以及药学上可接受的盐或前药；其中，环A为取代或未取代的杂芳环；X选自(CH2)n，其中n选自0、1、2、3；R为末端‑O‑NO2的取代基；R1选自氢、羟基、卤素、氨基、氰基、取代或未取代的烷基、取代或未取代的烷氧基、取代或未取代的烯基，取代或未取代的炔基，取代或未取代的杂烷基；R2、R3分别独立地选自氢、取代或未取代的烷基、取代或未取代的环烷基、氨基保护基；或者，R2与R3相连构成取代或未取代的环杂烷基。该化合物对ROCK激酶有高活性的抑制作用。
• Efficient synthesis of 6-amino-2-thiaspiro[3,3]heptane hydrochloride
  作者：Yan Lu、Jin Wang、Jianyu Guo、Yihong Tang、Suxia Zhang、Jianwei Tao、Lei Xiong、Xiujie Li、Jingyi Luo

  DOI：10.1515/hc-2014-0210

  日期：2015.2.1

  A novel compound 6-amino-2-thiaspiro[3,3]heptane hydrochloride was synthesized in nine steps using 2,2-bis(bromomethyl)-1,3-propanediol as starting material, with an overall yield of 31%.

  摘要：使用2,2-双(溴甲基)-1,3-丙二醇为起始原料，经过九个步骤合成了一种新的化合物6-氨基-2-硫代螺[3,3]庚烷盐酸盐，总产率为31%。
• ANTIOXIDANT POLYMERS CONTAINING [1,2]-DITHIOLANE MOIETIES AND USES THEREOF
  申请人：Yu John S.

  公开号：US20100098653A1

  公开（公告）日：2010-04-22

  The present invention describes polymers containing 1,2-dithiolanes capable of acting as scavengers of free radicals, metals and reactive oxygen species. Also described are methods of synthesizing the antioxidant 1,2-dithiolane derivatives and polymerization thereof to produce biodegradable antioxidant polymers. The antioxidant polymers of the present invention may be used to treat diseases or conditions caused by oxidative stress and other free radical mediated conditions. The antioxidant polymers may also be used for the preparation of antioxidant particulate delivery devices of therapeutic agents.

  本发明描述了含有1,2-二硫杂环的聚合物，能够作为自由基、金属和活性氧化物的清除剂。还描述了合成抗氧化剂1,2-二硫杂环衍生物和聚合物的方法，用于制备可生物降解的抗氧化剂聚合物。本发明的抗氧化剂聚合物可用于治疗由氧化应激和其他自由基介导的疾病或病情。抗氧化剂聚合物还可用于制备治疗剂的抗氧化颗粒递送装置。