7-苯基-6,8-二噁螺[3.5]壬烷-2,2-二羧酸-2,2-二乙酯 | 142733-60-6

• 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: 7-苯基-6,8-二噁螺[3.5]壬烷-2,2-二羧酸-2,2-二乙酯
• 中文别名: 7-苯基-6,8-二氧杂螺[3.5]壬烷-2,2-二甲酸乙酯
• 英文名称: ethyl 2-phenyl-1,3-dioxaspiro<3.5>nonane-6,6-dicarboxylate
• 英文别名: 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylic acid diethyl ester；2,2-diethyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate；diethyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
• CAS: 142733-60-6
• 化学式: C₁₉H₂₄O₆
• 分子量: 348.396
• InChiKey: ULSMYZADTHVDKB-UHFFFAOYSA-N

物化性质

• 沸点：
  436.3±45.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  71.1
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2932999099

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,2-Diethyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
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-Diethyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
CAS number: 142733-60-6

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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: C19H24O6
Molecular weight: 348.4

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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

反应信息

• 作为反应物：
  描述：

  7-苯基-6,8-二噁螺[3.5]壬烷-2,2-二羧酸-2,2-二乙酯 在 氢氧化钾 、 硝酸 作用下， 185.0 ℃ 、8.0 kPa 条件下， 生成 Cyclobutane-1,3-dicarboxylic acid
  参考文献：
  名称：

  Pecquet, Pascal; Huet, Francois; Legraverend, Michel, Heterocycles, 1992, vol. 34, # 4, p. 739 - 745

  摘要：

  DOI：
• 作为产物：
  描述：

  二溴新戊二醇 在 sodium hydride 、 对甲苯磺酸 作用下， 以 N,N-二甲基甲酰胺 、 mineral oil 、 苯 为溶剂， 反应 4.0h， 生成 7-苯基-6,8-二噁螺[3.5]壬烷-2,2-二羧酸-2,2-二乙酯
  参考文献：
  名称：

  Efficient synthesis of 6-amino-2-thiaspiro[3,3]heptane hydrochloride

  摘要：

  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%。

  DOI：

  10.1515/hc-2014-0210

文献信息

• 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。
• Impact of Stereo- and Regiochemistry on Energetic Materials
  作者：Lisa M. Barton、Jacob T. Edwards、Eric C. Johnson、Eric J. Bukowski、Rosario C. Sausa、Edward F. C. Byrd、Joshua A. Orlicki、Jesse J. Sabatini、Phil S. Baran

  DOI：10.1021/jacs.9b06961

  日期：2019.8.14

  cyclobutane nitric ester materials is described. While the calculated performances of these isomers, as expected, were similar, their physical properties were found to be extremely different. By altering the stereo- and regiochemistry, complete tunability in the form of low-or high-melting solids, standalone melt-castable explosives, melt-castable explosive eutectic compounds, and liquid propellant materials

  描述了六种立体和区域异构环丁烷硝酸酯材料的合成、物理性质和计算性能。虽然这些异构体的计算性能如预期的那样相似，但发现它们的物理性质却大不相同。通过改变立体和区域化学，获得了低熔点或高熔点固体、独立可熔铸炸药、可熔铸爆炸共晶化合物和液体推进剂材料形式的完全可调性。这表明理论计算不应成为推动新材料设计的主要因素，并且在设计与高能配方设计师潜在相关的化合物时，立体化学和区域化学很重要。
• NITROOXYDERIVATIVE OF ROCK KINASE INHIBITOR
  申请人：Vivavision (Shanghai) Ltd

  公开号：EP3901156A1

  公开（公告）日：2021-10-27

  The invention provides a small molecule compound of a NO donor, characterized in that the small molecule compound of the NO donor is a compound shown in the following structural formula I or a stereoisomer, a geometric isomer, a tautomer, a racemate, a deuterated isotopic derivative, a hydrate, a solvate, a metabolite, or a pharmaceutically acceptable salt or prodrug thereof; formula I; wherein a ring A is a substituted or unsubstituted heteroaromatic ring; X is selected from (CH2)n, wherein n is selected from 0, 1, 2, or 3; R is a substituent of terminal -O-NO2; R1 is selected from hydrogen, a hydroxyl group, a halogen, an amino group, a cyano group, a substituted or unsubstituted alkyl group, a substituted or unsubstituted alkoxy group, a substituted or unsubstituted alkenyl group, a substituted or unsubstituted alkynyl group, or a substituted or unsubstituted heteroalkyl group; R2 and R3 are each independently selected from hydrogen, a substituted or unsubstituted alkyl group, a substituted or unsubstituted cycloalkyl group, or an amino protecting group; alternatively, R2 and R3 are connected to each other to form a substituted or unsubstituted cycloheteroalkyl group. The compound has a highly active inhibitory effect on ROCK kinase.

  本发明提供了一种 NO 供体的小分子化合物，其特征在于 NO 供体的小分子化合物是如下结构式 I 所示的化合物或其立体异构体、几何异构体、同分异构体、外消旋体、氘代同位素衍生物、水合物、溶解物、代谢物或药学上可接受的盐或原药； 式 I；其中环 A 是取代或未取代的杂芳香环；X 选自 (CH2)n，其中 n 选自 0、1、2 或 3；R 是末端 -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 和 R3 各自独立地选自氢、取代或未取代的烷基、取代或未取代的环烷基或氨基保护基团；或者，R2 和 R3 相互连接形成取代或未取代的环杂烷基。该化合物对 ROCK 激酶具有高活性抑制作用。
• WO2008/119720
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] 1-(1-CYCLOBUTYL-4-PIPERIDINYL)-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE DERIVATIVES WHICH HAVE ACTIVITY ON THE ML RECEPTOR AND THEIR USE IN MEDICINE<br/>[FR] DÉRIVÉS DE 1-(1-CYCLOBUTYL-4-PIPERIDINYL)-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE QUI ONT UNE ACTIVITÉ SUR LE RÉCEPTEUR ML ET LEUR UTILISATION EN MÉDECINE
  申请人：GLAXO GROUP LTD

  公开号：WO2008119720A1

  公开（公告）日：2008-10-09

  [EN] Compounds of formula I or a salt thereof are provided wherein R⁴, R⁵, R⁶, Q, L and R are as defined in the description. Uses of the compounds as medicaments and in the manufacture of medicaments for treating psychotic disorders and cognitive impairments are disclosed. The invention further discloses pharmaceutical compositions comprising the compounds.
  [FR] L'invention concerne des composés de formule (I) ou un sel de ceux-ci, formule dans laquelle R⁴, R⁵, R⁶, Q, L et R sont tels que définis dans le descriptif. L'invention concerne également les utilisations de ces composés comme médicaments, et dans la fabrication de médicaments visant à traiter des troubles psychotiques et des déficiences cognitives. L'invention concerne également des compositions pharmaceutiques comprenant ces composés.