4-羟基亚氨基环己烷-1-羧酸乙酯 | 90942-89-5

• 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: 4-羟基亚氨基环己烷-1-羧酸乙酯
• 英文名称: 4-Ethoxycarbonylcyclohexanone oxime
• 英文别名: ethyl 4-(hydroxyimino)cyclohexanecarboxylate；ethyl 4-(hydroxyimino)cyclohexane-1-carboxylate；4-Oximino-cyclohexan-carbonsaeure-(1)-aethylester；4-Aethoxycarbonyl-cyclohexanon-oxim；4-cyclohexanoneoxime-carboxylic acid ethyl ester；Cyclohexanecarboxylic acid, 4-(hydroxyimino)-, ethyl ester；ethyl 4-hydroxyiminocyclohexane-1-carboxylate
• CAS: 90942-89-5
• 化学式: C₉H₁₅NO₃
• 分子量: 185.223
• InChiKey: DRENYNCPFOMTKK-UHFFFAOYSA-N

物化性质

• 沸点：
  166 °C(Press: 11 Torr)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  58.9
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2928000090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 4-(hydroxyimino)cyclohexane-1-carboxylate
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: Ethyl 4-(hydroxyimino)cyclohexane-1-carboxylate
CAS number: 90942-89-5

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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: C9H15NO3
Molecular weight: 185.2

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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：

  4-羟基亚氨基环己烷-1-羧酸乙酯 在 Pd(OH)x/LDH 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 反应 7.0h， 以75%的产率得到苯佐卡因
  参考文献：
  名称：

  Mg-Al层状双氢氧化物负载钯催化剂协同催化环己酮肟选择性合成伯苯胺

  摘要：

  尽管环己酮肟选择性转化为伯苯胺将是对以芳烃为起始原料的伯苯胺经典合成方法的一个很好的补充，但一直没有通用和有效的方法将环己酮肟转化为伯苯胺，直到现在。在这项研究中，我们通过使用 Mg-Al 层状双氢氧化物负载的 Pd 催化剂 (Pd(OH)x/LDH) 在配体-、添加剂-和氢-受体-下成功地实现了环己酮肟向伯苯胺的有效转化。免费条件。环己酮肟和环己烯酮肟的底物范围非常广泛，以高产率和高选择性得到相应的伯苯胺（17 个实施例，产率 75% 至 >99%）。可以使用减少量的催化剂 (0.2 mol%) 放大反应（克级）。此外，直接从环己酮和羟胺一锅法合成伯苯胺也很成功（五个例子，66-99% 的产率）。该催化剂本质上是非均相的，该催化剂可重复用于环己酮肟转化为苯胺至少五次，同时保持其高催化性能。动力学研究和几个对照实验表明，本催化剂体系的高活性和选择性归因于碱性 LDH 载体和 LDH 上活性

  DOI：

  10.1021/jacs.7b07347
• 作为产物：
  描述：

  4-氨基-环己烷羧酸乙酯 在 sodium tungstate 、 双氧水 作用下， 生成 4-羟基亚氨基环己烷-1-羧酸乙酯
  参考文献：
  名称：

  Kahr,K.; Berther,C., Chemische Berichte, 1960, vol. 93, p. 132 - 136

  摘要：

  DOI：

文献信息

• [EN] NITROGEN-CONTAINING HETEROCYCLIC COMPOUND<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE CONTENANT DE L'AZOTE
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2013018929A1

  公开（公告）日：2013-02-07

  The present invention provides a novel compound having a superior activity as an ERR-α modulator and useful as an agent for the prophylaxis or treatment of ERR-α associated diseases. The present invention relates to a compound represented by the formula (1) wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种新型的化合物，作为一种ERR-α调节剂具有优越的活性，并可作为预防或治疗与ERR-α相关疾病的药物。本发明涉及一种由公式(1)表示的化合物，其中每个符号如说明书中所定义，或其盐。
• 一种氰基取代的环肼衍生物及其应用
  申请人：启元生物（杭州）有限公司

  公开号：CN110483514B

  公开（公告）日：2022-06-14

  本发明提供了一种氰基取代的环肼衍生物，其特征在于：为由如下结构式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，水合物，溶剂化物，代谢产物以及药学上可接受的盐或前药；该化合物被用于预防、处理、治疗或减轻患者自体免疫疾病或增殖性疾病，和/或用于抑制或调节蛋白激酶活性。
• [EN] DERIVATIVES OF PYRROLOIMIDAZOLE OR ANALOGUES THEREOF WHICH ARE USEFUL FOR THE TREATMENT OF INTER ALIA CANCER<br/>[FR] DÉRIVÉS DE PYRROLOIMIDAZOLE OU ANALOGUES DE CEUX-CI UTILES, ENTRE AUTRES, DANS LE TRAITEMENT DU CANCER
  申请人：EMCURE PHARMACEUTICALS LTD

  公开号：WO2017134555A1

  公开（公告）日：2017-08-10

  Present invention relates to novel heterocyclic compounds as indoleamine 2,3-dioxygenase (IDO) and/or tryptophan 2,3-dioxygenase (TDO) modulators. Compounds of the present invention inhibit tryptophan degradation by modulating IDO and/or TDO. Formula (I) The invention further relates to the process of their preparation, pharmaceutical composition and their use in modulating the activity of indoleamine 2,3-dioxygenase (IDO) and/or tryptophan 2,3- dioxygenase (TDO). The compounds of the invention can be used alone or in combination for the treatment of conditions that benefits from the inhibition of tryptophan degradation.

  本发明涉及作为吲哚胺2,3-二氧化酶（IDO）和/或色氨酸2,3-二氧化酶（TDO）调节剂的新型杂环化合物。本发明的化合物通过调节IDO和/或TDO来抑制色氨酸降解。公式（I）。本发明还涉及它们的制备过程、药物组合物及其在调节吲哚胺2,3-二氧化酶（IDO）和/或色氨酸2,3-二氧化酶（TDO）活性中的应用。本发明的化合物可以单独使用或与其他药物组合用于治疗受益于抑制色氨酸降解的疾病。
• Nitrogen-containing heterocyclic derivatives having 2, 6-disubstituted styryl
  申请人：Kikuchi Kazumi

  公开号：US20070099956A1

  公开（公告）日：2007-05-03

  The invention provides a novel nitrogen-containing heterocyclic derivative having 2,6-disubstituted styryl and a pharmaceutically acceptable salt thereof, and a pharmaceutical composition comprising the nitrogen-containing heterocyclic derivative and a pharmaceutically acceptable salt thereof, in particular, a pharmaceutical composition effective as a sodium channel inhibitor, having an excellent analgesic action especially on neuropathic pain with minimized side effects.

  本发明提供了一种新型含氮杂环衍生物，其具有2,6-二取代苯乙烯基和其药学上可接受的盐，以及包括该含氮杂环衍生物和其药学上可接受的盐的药物组合物，特别是一种有效的钠通道抑制剂药物组合物，对于神经病理性疼痛具有出色的镇痛作用，并最小化副作用。
• Nitrogen—containing heterocyclic derivatives having 2,6-disubstituted styryl
  申请人：Astellas Pharma Inc.

  公开号：US08044206B2

  公开（公告）日：2011-10-25

  The invention provides a novel nitrogen-containing heterocyclic derivative having 2,6-disubstituted styryl and a pharmaceutically acceptable salt thereof, and a pharmaceutical composition comprising the nitrogen-containing heterocyclic derivative and a pharmaceutically acceptable salt thereof, in particular, a pharmaceutical composition effective as a sodium channel inhibitor, having an excellent analgesic action especially on neuropathic pain with minimized side effects.

  该发明提供了一种新型含氮杂环衍生物，其具有2,6-二取代苯乙烯基和其药学上可接受的盐，以及一种药物组合物，包括该含氮杂环衍生物和其药学上可接受的盐，特别是一种有效的钠通道抑制剂药物组合物，具有出色的镇痛作用，尤其是对神经病理性疼痛，同时最小化副作用。