1-甲基六氢-4H-氮杂卓-4-酮 | 1859-33-2

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 中文名称: 1-甲基六氢-4H-氮杂卓-4-酮
• 中文别名: 六氢-1-甲基-4H-氮杂革-4-酮
• 英文名称: 1-Methyl-hexahydroazepinon-4
• 英文别名: 1-methylazepan-4-one；4-Oxo-1-methyl-hexamethylenimin
• CAS: 1859-33-2
• 化学式: C₇H₁₃NO
• mdl: MFCD03426977
• 分子量: 127.186
• InChiKey: HXCVYSRFFKEHEA-UHFFFAOYSA-N

物化性质

• 沸点：
  196 ºC
• 密度：
  0.965
• 闪点：
  67 ºC

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Methylazepan-4-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: 1-Methylazepan-4-one
CAS number: 1859-33-2

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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: C7H13NO
Molecular weight: 127.2

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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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  N-甲基-4-哌啶酮	1-Methyl-4-piperidone	1445-73-4	C6H11NO	113.159

反应信息

• 作为反应物：
  描述：

  1-甲基六氢-4H-氮杂卓-4-酮 在 盐酸 、 氢氧化钾 、 sodium tetrahydroborate 作用下， 反应 5.0h， 生成 氮卓斯汀
  参考文献：
  名称：

  氮卓斯汀的合成及晶体结构分析

  摘要：

  氮卓斯汀盐酸盐（ASTA A 5610），4-（对氯苄基）-2-（六氢-1-甲基-1H-azepin-4-yl）-1（2H）-酞嗪酮盐酸盐（2）是一种新型口服溶液长- 持久的抗过敏和预防哮喘。从邻苯二甲酸酐开始，描述了盐酸氮卓斯汀的两种替代合成路线。氮卓斯汀一水合物的 X 射线结构分析显示两个独立的分子 A 和 B，具有显着的构象差异。根据结构-活性关系讨论结构差异。

  DOI：

  10.1002/ardp.19883210406
• 作为产物：
  描述：

  9-Methyl-1,4-dioxa-9-azaspiro[4.6]undecane 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 1-甲基六氢-4H-氮杂卓-4-酮
  参考文献：
  名称：

  一些 N-取代的 Hexahydro-4H-azepin-4-one 的制备

  摘要：

  摘要 以 2-cyclohexen-1-one 为原料，通过臭氧分解和还原性氨基环化反应制备了 N-取代的六氢-4H-azepin-4-ones。

  DOI：

  10.1080/00397919108019772

文献信息

• [EN] PYRAZOLOPYRAZINES ACTING ON CANCERS VIA INHIBITION OF CDK12<br/>[FR] PYRAZOLOPYRAZINES AGISSANT SUR DES CANCERS PAR INHIBITION DE CDK12
  申请人：BAYER AG

  公开号：WO2021176049A1

  公开（公告）日：2021-09-10

  The present invention provides compounds of general formula (I) in which X, R1, R2 and R3 are as described and defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases, in particular of hyperproliferative disorders such as cancer disorders, as a sole agent or in combination with other active ingredients.

  本发明提供了一般式(I)中X、R1、R2和R3如所述和定义的化合物，制备所述化合物的方法，用于制备所述化合物的中间化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗和/或预防疾病的药物组合物，特别是治疗癌症等高增殖性疾病的药物组合物，作为唯一药剂或与其他活性成分结合使用。
• [EN] HISTONE METHYLTRANSFERASE INHIBITORS<br/>[FR] INHIBITEURS D'HISTONE MÉTHYLTRANSFÉRASE
  申请人：GLOBAL BLOOD THERAPEUTICS INC

  公开号：WO2017142947A1

  公开（公告）日：2017-08-24

  The present disclosure provides certain compounds of formula (I) that are histone methyltransferases G9a and/or GLP inhibitors and are therefore useful for the treatment of diseases treatable by inhibition of G9a and/or GLP such as cancers and hemoglobinpathies such as beta-thalassemia and sickle cell disease. Also provided are pharmaceutical compositions containing such compounds as well as processes and intermediates for preparing such compounds.

  本公开提供了某些公式(I)的化合物，这些化合物是组蛋白甲基转移酶G9a和/或GLP的抑制剂，因此可用于治疗可通过抑制G9a和/或GLP治疗的疾病，如癌症和血红蛋白病，例如β-地中海贫血和镰状细胞病。还提供了含有这些化合物的药物组合物以及制备这些化合物的过程和中间体。
• MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kB ACTIVITY AND USE THEREOF
  申请人：Weinstein David S.

  公开号：US20090075995A1

  公开（公告）日：2009-03-19

  Novel non-steroidal compounds are provided which are useful in treating diseases associated with modulation of the glucocorticoid receptor, AP-1, and/or NF-κB activity, including inflammatory and immune diseases, having the structure of formula (I): an enantiomer, diastereomer, or tautomer thereof, or a prodrug ester thereof, or a pharmaceutically-acceptable salt thereof, in which: Z is heterocyclo or heteroaryl; A is a 5- to 8-membered carbocyclic ring or a 5- to 8-membered heterocyclic ring; B is a cycloalkyl, cycloalkenyl, aryl, heterocyclo, or heteroaryl ring, wherein each ring is fused to the A ring on adjacent atoms and optionally substituted by one to four groups which are the same or different and are independently selected from R 5 , R 6 , R 7 , and R 8 ; J 1 , J 2 , and J 3 are at each occurrence the same or different and are independently -A 1 QA 2 -; Q is a bond, O, S, S(O), or S(O) 2 ; A 1 and A 2 are the same or different and are at each occurrence independently selected from a bond, C 1-3 alkylene, substituted C 1-3 alkylene, C 2-4 alkenylene, and substituted C 2-4 alkenylene, provided that A 1 and A 2 are chosen so that ring A is a 5- to 8-membered carbocyclic or heterocyclic ring; R 1 to R 11 are as defined herein. Also provided are pharmaceutical compositions and methods of treating inflammatory- or immune-associated diseases and obesity and diabetes employing said compounds.

  提供了一系列新颖的非甾体化合物，这些化合物在治疗与糖皮质激素受体、AP-1和/或NF-κB活性调节相关的疾病中很有用，包括炎性和免疫疾病，具有以下结构式（I）： 其对应的光学异构体、对映异构体或互变异构体，或其前药酯，或其药用可接受盐，其中： Z是杂环或杂芳基； A是一个5至8成员的碳环或一个5至8成员的杂环； B是一个环烷基、环烯基、芳基、杂环或杂芳基环，其中每个环都与A环上的相邻原子融合，并且可以选择性地被一个到四个独立选自R5、R6、R7和R8的相同或不同的组取代； J1、J2和J3每次出现时相同或不同，独立地选自-A1QA2-；Q是键、O、S、S(O)或S(O)2；A1和A2相同或不同，每次出现时独立地选自键、C1-3烷基、取代的C1-3烷基、C2-4烯基和取代的C2-4烯基，前提是A1和A2的选择使得环A是一个5至8成员的碳环或杂环； R1至R11如本文所述定义。 还提供了使用这些化合物的药物组合物和治疗炎性疾病、免疫相关疾病、肥胖和糖尿病的方法。
• Indole as a tool in synthesis. Indolenine approach to 4,5-epoxy-10-normorphinans
  作者：Janos Sapi、Seloua Dridi、Jacqueline Laronze、Françoise Sigaut、Dominique Patigny、Jean-Yves Laronze、Jean Lévy、Loïc Toupet

  DOI：10.1016/0040-4020(96)00378-x

  日期：1996.6

  B-ring were synthesized using the “nitrous acid deamination” of indolenines as the key step. Thus, indolenines 13 and 15 were prepared by Fischer synthesis from the corresponding bicyclic ketolactams 6 and 12, respectively, and further transformed into the related hexahydrodibenzofurans. Ketolactam 6 was obtained from 3-nitromethylcyclohexanone using classical chemistry, whereas 12 was built up by fragmentation

  以吲哚烯酮的“亚硝酸脱氨基”为关键步骤合成了特征在于缺乏B环的吗啡骨架的4,5-环氧-10去甲吗啡喃2a和2b。因此，通过费歇尔合成法分别从相应的双环酮内酰胺6和12制备吲哚啉13和15，并将其进一步转化为相关的六氢二苯并呋喃。酮内酰胺6是使用传统化学方法从3-硝基甲基环己酮中获得的，而12通过使全氢pin庚酮断裂，然后进行分子内Diels-Alder环化作用来形成“环糊精”。虽然该过程导致了不自然的环连接（2b），但通过碱催化4,5-环氧17-甲基-9-氧代-10-nor-14α-吗啡喃21的差向异构化获得了自然构型（2a）。
• [EN] METHOD FOR INHIBITION OF DEUBIQUITINATING ACTIVITY<br/>[FR] MÉTHODE D'INHIBITION DE L'ACTIVITÉ DE DÉSUBIQUITINATION
  申请人：VIVOLUX AB

  公开号：WO2013058691A1

  公开（公告）日：2013-04-25

  A compound of the general structure (I) is capable of abrogating the deubiquitinating (DUB) activity of the 19S RP DUBs. The compound can be used for treating cancer, in particular of cancer refractory to treatment by state-of-the-art chemotherapy. Also disclosed are corresponding methods of treatment and a pharmaceutical composition comprising the compound.

  一种具有一般结构（I）的化合物能够废除19S RP DUBs的去泛素化（DUB）活性。该化合物可用于治疗癌症，特别是对于无法通过最先进化疗治疗的癌症。还公开了相应的治疗方法和包含该化合物的药物组合物。