9-Boc-7-氧杂-9-氮杂双环[3.3.1]壬烷-3-酮 | 280761-97-9

• 物质功能分类: 有机原料 - 酮类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 中文名称: 9-Boc-7-氧杂-9-氮杂双环[3.3.1]壬烷-3-酮
• 中文别名: 9-BOC-7-氧杂-9-氮杂双环[3.3.1]壬烷-3-酮
• 英文名称: tert-butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• 英文别名: 9-Boc-7-oxa-9-azabicyclo[3.3.1]nonan-3-one
• CAS: 280761-97-9
• 化学式: C₁₂H₁₉NO₄
• 分子量: 241.287
• InChiKey: CQLVVTNYEYTHMM-UHFFFAOYSA-N

物化性质

• 沸点：
  356.2±42.0 °C(Predicted)
• 密度：
  1.168±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319
• 储存条件：
  室温且干燥环境中保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 9-Boc-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
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: 9-Boc-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CAS number: 280761-97-9

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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: C12H19NO4
Molecular weight: 241.3

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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：

  9-Boc-7-氧杂-9-氮杂双环[3.3.1]壬烷-3-酮 在 甲醇 、 sodium tetrahydroborate 作用下， 反应 1.0h， 以1.9 g的产率得到(1R,5S,7S)-tert-butyl 7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
  参考文献：
  名称：

  THERAPEUTICALLY ACTIVE BICYCLIC-SULPHONAMIDES AND PHARMACEUTICAL COMPOSITIONS

  摘要：

  药物化合物具有双环磺胺结构，包括这些化合物的药物组合物可用于治疗作为脑细胞死亡保护剂的疾病，并且可以用于慢性神经退行性疾病的治疗，例如。这些化合物作为N-酰基乙醇胺水解酸酶（NAAA）的抑制剂具有活性，并可用于治疗和预防疼痛和炎症性疾病以及其他受益于脂肪酸乙醇胺调节的疾病，特别是棕榈酰乙醇胺（PEA）。

  公开号：

  US20190135778A1
• 作为产物：
  描述：

  3-氧杂-9-苄基-9-氮杂双环[3.3.1]壬烷-7-酮 在 palladium 10% on activated carbon 、 三乙胺 作用下， 以 乙醇 、 环己烯 为溶剂， 反应 3.0h， 生成 9-Boc-7-氧杂-9-氮杂双环[3.3.1]壬烷-3-酮
  参考文献：
  名称：

  THERAPEUTICALLY ACTIVE BICYCLIC-SULPHONAMIDES AND PHARMACEUTICAL COMPOSITIONS

  摘要：

  药物化合物具有双环磺胺结构，包括这些化合物的药物组合物可用于治疗作为脑细胞死亡保护剂的疾病，并且可以用于慢性神经退行性疾病的治疗，例如。这些化合物作为N-酰基乙醇胺水解酸酶（NAAA）的抑制剂具有活性，并可用于治疗和预防疼痛和炎症性疾病以及其他受益于脂肪酸乙醇胺调节的疾病，特别是棕榈酰乙醇胺（PEA）。

  公开号：

  US20190135778A1

文献信息

• [EN] FUSED TRICYCLIC INHIBITORS OF MAMMALIAN TARGET OF RAPAMYCIN<br/>[FR] INHIBITEURS TRICYCLIQUES CONDENSÉS DE MTOR (MAMMALIAN TARGET OF RAPAMYCIN)
  申请人：SCHERING CORP

  公开号：WO2012027234A1

  公开（公告）日：2012-03-01

  This invention relates to novel fused tricyclic compounds that are inhibitors of mammalian Target of Rapamycin (mTOR) kinase, which is also known as FRAP, RAFT, RAPT or SEP, and are useful in the treatment of cellular proliferative diseases, for example cancer and other proliferative disorders.

  这项发明涉及新颖的融合三环化合物，它们是哺乳动物雷帕霉素靶点（mTOR）激酶的抑制剂，也被称为FRAP、RAFT、RAPT或SEP，并且在治疗细胞增殖性疾病方面有用，例如癌症和其他增殖性障碍。
• [EN] PYRROLO[2,3-B]PYRIDINE CDK9 KINASE INHIBITORS<br/>[FR] INHIBITEURS DE PYRROLO[2,3-B]PYRIDINE CDK9 KINASE
  申请人：ABBVIE INC

  公开号：WO2014139328A1

  公开（公告）日：2014-09-18

  Disclosed are compounds of Formula (IIa), wherein R1, R2, R3A, R3B, R3C, R3D, R3E, and R4 are as defined in the specification, and pharmaceutically acceptable salts thereof. The compounds may be used as agents in the treatment of diseases, including cancer. Also provided are pharmaceutical compositions comprising one or more compounds of Formula (IIa).

  公开的是Formula (IIa)的化合物，其中R1、R2、R3A、R3B、R3C、R3D、R3E和R4如规范中所定义，并且其药用盐。这些化合物可用作治疗疾病，包括癌症的药物。还提供了包含一个或多个Formula (IIa)化合物的药物组合物。
• [EN] NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES<br/>[FR] COMPOSÉS TRICYCLIQUES INNOVANTS SERVANT D'INHIBITEURS D'ENZYMES IDH MUTANTES
  申请人：MERCK SHARP & DOHME

  公开号：WO2016089797A1

  公开（公告）日：2016-06-09

  The present invention is directed to tricyclic compounds of formula (I) which are inhibitors of one or more mutant IDH enzymes: (I). The present invention is also directed to uses of the tricyclic compounds described herein in the potential treatment or prevention of cancers in which one or more mutant IDH enzymes are involved. The present invention is also directed to compositions comprising these compounds. The present invention is also directed to uses of these compositions in the potential prevention or treatment of such cancers.

  本发明涉及式(I)的三环化合物，该化合物是野生型异柠檬酸脱氢酶（IDH）抑制剂：(I)。本发明还涉及将此处描述的三环化合物用于潜在治疗或预防涉及一个或多个突变IDH酶的癌症。本发明还涉及包含这些化合物的组合物。本发明还涉及将这些组合物用于潜在预防或治疗此类癌症。
• PHARMACEUTICAL COMPOUNDS
  申请人：Heptares Therapeutics Limited

  公开号：US20180362507A1

  公开（公告）日：2018-12-20

  This invention relates to compounds that are agonists of the muscarinic M 1 and/or M 4 receptor and which are useful in the treatment of diseases mediated by the muscarinic M 1 and M 4 receptors. Also provided are pharmaceutical compositions containing the compounds and the therapeutic uses of the compounds. Compounds provided are of formula where X 1 ; X 2 ; R 1 and R 4 are as defined herein.

  这项发明涉及激动毒蕈碱M1和/或M4受体的化合物，这些化合物在治疗由毒蕈碱M1和M4受体介导的疾病中有用。还提供了含有这些化合物的药物组合物以及这些化合物的治疗用途。所提供的化合物的化学式如下： 其中X1；X2；R1和R4如本文所定义。
• [EN] 6-BRIDGED HETEROARYLDIHYDROPYRIMIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION<br/>[FR] HÉTEROARYLDIHYDROPYRIMIDINES PONTÉES EN POSITION 6 POUR LE TRAITEMENT ET LA PROPHYLAXIE D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014184328A1

  公开（公告）日：2014-11-20

  The invention provides novel compounds having the general formula: wherein R1, R2, R3 and R4 are as defined in the description and in the claims, as well as or pharmaceutically acceptable salts, or tautomerism isomers, or enantiomers, or diastereomers thereof. The invention also contains compositions including the compounds and methods of using the compounds for the treatment or prophylaxis of hepatitis B virus infection.

  该发明提供了具有以下一般式的新化合物：其中R1、R2、R3和R4如描述和权利要求中所定义，以及其药学上可接受的盐，或互变异构体，或对映异构体，或非对映异构体。该发明还包括含有这些化合物的组合物以及使用这些化合物用于治疗或预防乙型肝炎病毒感染的方法。