2-氧杂-6-氮杂-螺[3,3]庚烷草酸盐 | 1159599-99-1

• 物质功能分类: 有机原料 - 螺环化合物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2-氧杂-6-氮杂-螺[3,3]庚烷草酸盐
• 中文别名: 2-氧杂-6-氮杂螺[3,3]庚烷草酸盐；2-氧杂-6-氮杂螺[3,3]庚烷.草酸盐
• 英文名称: 2-oxa-6-azaspiro[3.3]heptane oxalate
• 英文别名: 2-oxa-6-azaspiro[3.3]heptane oxalic acid；2-oxa-6-azaspiro[3.3]heptane ethanedioate；2-oxa-6-azaspiro[3.3]heptane oxalate salt；2-oxa-6-azaspiro[3.3]heptane oxalic acid salt；2-Hydroxy-2-oxoacetate;2-oxa-6-azoniaspiro[3.3]heptane；2-hydroxy-2-oxoacetate;2-oxa-6-azoniaspiro[3.3]heptane
• CAS: 1159599-99-1
• 化学式: C₂H₂O₄*C₅H₉NO
• 分子量: 189.168
• InChiKey: KOUVDKDABFOPIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.24
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  95.9
• 氢给体数：
  3
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Oxa-6-azaspiro[3.3]heptane oxalate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H311: Toxic in contact with skin
P280: Wear protective gloves/protective clothing/eye protection/face protection
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P361: Remove/Take off immediately all contaminated clothing
P312: Call a POISON CENTER or doctor/physician if you feel unwell
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Oxa-6-azaspiro[3.3]heptane oxalate
CAS number: 1159599-99-1

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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.
Storage: Store in closed vessels, refrigerated.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C5H9NO.C2H2O4
Molecular weight: 189.2

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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：

  2-氧杂-6-氮杂-螺[3,3]庚烷草酸盐 在 potassium phosphate 、 四(三苯基膦)钯 、 potassium acetate 、 sodium carbonate 、 S-1,1'-联-2-萘酚 作用下， 以 乙醇 、 水 、 二甲基亚砜 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 101.42h， 生成 (S)-3-(4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl)-N-(cyclopentyl(pyridin-2-yl)methyl)-1H-indazole-5-carboxamide
  参考文献：
  名称：

  KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME

  摘要：

  本教学提供了一种由结构式(I)表示的化合物，或其药用可接受的盐。还描述了药物组合物及其使用方法。

  公开号：

  US20140005167A1
• 作为产物：
  描述：

  三溴新戊醇 在 magnesium 、 potassium hydroxide 作用下， 以 甲醇 、 乙醚 、 乙醇 为溶剂， 反应 91.0h， 生成 2-氧杂-6-氮杂-螺[3,3]庚烷草酸盐
  参考文献：
  名称：

  仅具有氧杂环丁烷D环和侧链结构的紫杉醇模拟物的设计，合成和生物学评估。

  摘要：

  在分析紫杉醇的结构-活性关系（SAR）的基础上，设计并合成了两个仅由氧杂环丁烷D-环和C-13侧链组成的螺旋紫杉醇模拟物。体外微管稳定和抗增殖试验表明，模拟物的活性比紫杉醇弱，但仍代表简化的紫杉醇类似物具有重要的抗肿瘤生物学活性的第一个实例。

  DOI：

  10.1016/j.fitote.2013.10.015

文献信息

• [EN] ISOXAZOLE-THIAZOLE DERIVATIVES AS GABA A RECEPTOR INVERSE AGONISTS FOR USE IN THE TREATMENT OF COGNITIVE DISORDERS<br/>[FR] DÉRIVÉS D'ISOXAZOLE-THIAZOLE COMME AGONISTES INVERSES DU RÉCEPTEUR GABA A, UTILES DANS LE TRAITEMENT DE TROUBLES COGNITIFS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2010127974A1

  公开（公告）日：2010-11-11

  The present invention is concerned with isoxazole-thiazole derivatives of formula I, having affinity and selectivity for GABA A α5 receptor, their manufacture, pharmaceutical compositions containing them and their use as therapeutically active substances. The active compounds of the present invention are useful as cognitive enhancer or for the therapeutic and/or prophylactic treatment of cognitive disorders like Alzheimer's disease.

  本发明涉及式I的异恶唑-噻唑衍生物，具有对GABA A α5受体的亲和力和选择性，其制备、含有它们的药物组合物以及它们作为治疗活性物质的用途。本发明的活性化合物可用作认知增强剂或用于治疗和/或预防认知障碍，如阿尔茨海默病。
• DIHYDROPYRIDAZINE-3,5-DIONE DERIVATIVE AND PHARMACEUTICALS CONTAINING THE SAME
  申请人：CHUGAI SEIYAKU KABUSHIKI KAISHA

  公开号：US20160002251A1

  公开（公告）日：2016-01-07

  The present invention provides a dihydropyridazine-3,5-dione derivative or a salt thereof, or a solvate of the compound or the salt, a pharmaceutical drug, a pharmaceutical composition, a sodium-dependent phosphate transporter inhibitor, and a preventive and/or therapeutic agent for hyperphosphatemia, secondary hyperparathyroidism, chronic renal failure, chronic kidney disease, and arteriosclerosis associated with vascular calcification comprising the compound as an active ingredient, and a method for prevention and/or treatment.

  本发明提供了一种二氢吡啶嗪-3,5-二酮衍生物或其盐，或化合物或盐的溶剂化合物，一种药物，一种药物组合物，一种钠依赖性磷酸盐转运体抑制剂，以及作为活性成分的化合物的高磷血症、继发性甲状旁腺功能亢进症、慢性肾功能衰竭、慢性肾病和与血管钙化相关的动脉硬化的预防和/或治疗剂，以及预防和/或治疗的方法。
• [EN] 5-MEMBERED AND BICYCLIC HETEROCYCLIC AMIDES AS INHIBITORS OF ROCK<br/>[FR] AMIDES HÉTÉROCYCLIQUES À 5 CHAÎNONS ET BICYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE ROCK
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2019014308A1

  公开（公告）日：2019-01-17

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically-acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective ROCK inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating cardiovascular, smooth muscle, oncologic, neuropathologic, autoimmune, fibrotic, and/or inflammatory disorders using the same.

  本发明提供了化合物的结构式（I）：或其立体异构体、互变异构体或药学上可接受的盐，其中所有变量如本文所定义。这些化合物是选择性ROCK抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗心血管、平滑肌、肿瘤学、神经病理学、自身免疫、纤维化和/或炎症性疾病的方法。
• Synthesis and Properties of 2-Oxa-6-azaspiro[3.3]heptane Sulfonate Salts
  作者：Richard van der Haas、Jeroen Dekker、Jorma Hassfeld、Anastasia Hager、Peter Fey、Philipp Rubenbauer、Eric Damen

  DOI：10.1055/s-0036-1588733

  日期：2017.6

  2-oxa-6-azaspiro[3.3]heptane is presented. While this compound is often isolated as an oxalate salt, its isolation as a sulfonic acid salt yields a more stable and more soluble product. With these improved properties access to a wider range of reaction conditions with the spirobicyclic 2-oxa-6-azaspiro[3.3]heptane has been enabled. An improved synthesis of the bicyclic spiro compound 2-oxa-6-azaspiro[3.3]heptane is

  摘要 提出了一种改进的双环螺化合物2-oxa-6-azaspiro [3.3]庚烷的合成。尽管该化合物通常以草酸盐的形式分离，但以磺酸盐的形式分离会产生更稳定和更易溶的产物。通过这些改进的性质，已经能够与螺双环2-氧杂-6-氮杂螺并[3.3]庚烷接触更广泛的反应条件。 提出了一种改进的双环螺化合物2-oxa-6-azaspiro [3.3]庚烷的合成。尽管该化合物通常以草酸盐的形式分离，但以磺酸盐的形式分离会产生更稳定和更易溶的产物。通过这些改进的性质，已经能够与螺双环2-氧杂-6-氮杂螺并[3.3]庚烷接触更广泛的反应条件。
• [EN] METHODS AND COMPOUNDS FOR RESTORING MUTANT p53 FUNCTION<br/>[FR] MÉTHODES ET COMPOSÉS POUR LA RESTAURATION DE LA FONCTION DU P53 MUTANT
  申请人：PMV PHARMACEUTICALS INC

  公开号：WO2021061643A1

  公开（公告）日：2021-04-01

  Mutations in oncogenes and tumor suppressors contribute to the development and progression of cancer. The present disclosure describes compounds and methods to recover wild-type function to p53 mutants. The compounds of the present invention can bind to mutant p53 and restore the ability of the p53 mutant to bind DNA and activate downstream effectors involved in tumor suppression. The disclosed compounds can be used to reduce the progression of cancers that contain a p53 mutation.

  癌基因和肿瘤抑制基因的突变促成了癌症的发展和进展。本公开披露描述了一种恢复p53突变体野生型功能的化合物和方法。本发明的化合物可以结合突变型p53，并恢复p53突变体结合DNA并激活参与肿瘤抑制的下游效应子的能力。所披露的化合物可用于减少含有p53突变的癌症的进展。