3-氨基环己醇 | 6850-39-1

• 物质功能分类: 有机原料 - 氨基化合物 - 环烷胺、芳香单胺、芳香多胺及其衍生物和盐
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-氨基环己醇
• 英文名称: 3-aminocyclohexanol
• 英文别名: 3-aminocyclohexan-1-ol
• CAS: 6850-39-1
• 化学式: C₆H₁₃NO
• 分子量: 115.175
• InChiKey: NIQIPYGXPZUDDP-UHFFFAOYSA-N

物化性质

• 熔点：
  64-69°C
• 沸点：
  115 °C(Press: 0.5 Torr)
• 密度：
  1.037±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿、可溶于二氯甲烷、二氯亚砜、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  46.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2922199090
• 包装等级：
  III
• 危险类别：
  9
• 危险性防范说明：
  P264,P270,P301+P312,P280,P330,P501,P303+P361+P353,P304+P340,P310,P305+P351+P338,P273,P391
• 危险品运输编号：
  3077
• 危险性描述：
  H302,H314,H410
• 储存条件：
  冰箱，在惰性气体保护下

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Aminocyclohexanol
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Aminocyclohexanol
CAS number: 6850-39-1

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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.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H13NO
Molecular weight: 115.2

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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

制备方法与用途

用途

3-氨基环己醇是一种有机中间体，可以通过一步还原反应从3-氨基-环己-2-烯酮制备得到。

制备

在20升高压釜中，将3-氨基-环己-2-烯酮（1901克，17.1摩尔）溶解于乙醇（11.5升）和20%的NaOH水溶液（275毫升，4.28摩尔，当量比为0.25）。随后加入雷尼镍（366克），并用氢气吹扫反应器。通过薄层色谱（TLC，溶剂比例：20%甲醇/二氯甲烷，Rf起始原料= 0.5，Rf产物= 0.14）监控反应进程，直至看不到更多的起始原料为止。接着过滤反应混合物以去除雷尼镍，并在减压下浓缩，得到黄色油状物。冷却后，该物质结晶析出，形成吸湿性的黄色固体（1945克），产率为99%。经高分辨率质谱（HRMS）测定，计算分子量为116.1070。

上下游信息

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  (1S,3S)-3-氨基环己醇	(1S,3S)-3-aminocyclohexanol	721884-81-7	C6H13NO	115.175
  (1R,3R)-3-氨基环己醇	(1R,3R)-3-aminocyclohexanol	721884-82-8	C6H13NO	115.175
  ——	3-amino-1-methylcyclohexanol	——	C7H15NO	129.202
  ——	3-Dimethylamino-cyclohexanol	6890-03-5	C8H17NO	143.229
  ——	3-Allyloxy-cyclohexylamine	1214923-68-8	C9H17NO	155.24

反应信息

• 作为反应物：
  描述：

  3-氨基环己醇 在 溶剂黄146 、 sodium nitrite 作用下， 生成 5-己烯醛
  参考文献：
  名称：

  Burford et al., Journal of the Chemical Society, 1957, p. 2937,2940

  摘要：

  DOI：
• 作为产物：
  描述：

  5-己烯醛 在 sodium hydroxide 、 三氟甲磺酸三甲基硅酯 作用下， 以 四氯化碳 、 乙醚 为溶剂， 反应 32.0h， 生成 3-氨基环己醇
  参考文献：
  名称：

  Reactions of 1-acylamino-1-(trimethylsiloxy)alkanes: versatile precursors to acylimines

  摘要：

  1-酰氨基-1-(三甲基硅氧基)烷烃与碳和杂原子亲核试剂反应，生成相应的1-取代-1-酰氨基烷烃。1-酰氨基-1-(三甲基硅氧基)烷烃还可以生成烯酰胺，通过这种途径，可以制备出温和的抗生素肽霉素及其异构体(Z)-肽霉素。它们反应的另一个例子是酸催化的分子内环化反应，发生在碳-碳双键上。这些转化表明，1-酰氨基-1-(三甲基硅氧基)烷烃是合成有用酰亚胺的多功能前体。

  DOI：

  10.1039/p19960000895

文献信息

• Heterobicyclic pyrazole compounds and methods of use
  申请人：Blake F. James

  公开号：US20070238726A1

  公开（公告）日：2007-10-11

  Compounds of Formulas Ia and Ib, and stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting receptor tyrosine kinases and for treating disorders mediated thereby. Methods of using compounds of Formula Ia and Ib, and stereoisomers, geometric isomers, tautomers, solvates and pharmaceutically acceptable salts thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  化合物Ia和Ib的结构，以及其立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和药学上可接受的盐，可用于抑制受体酪氨酸激酶并治疗由此介导的疾病。公开了使用化合物Ia和Ib的结构，以及其立体异构体、几何异构体、互变异构体、溶剂合物和药学上可接受的盐的方法，用于体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病，或相关的病理条件。
• [EN] HETEROCYCLOALKYL-CONTAINING THIENOPYRIMIDINES FOR PHARMACEUTICAL COMPOSITIONS<br/>[FR] THIÉNOPYRIMIDINES CONTENANT UN GROUPE HÉTÉROCYCLOALKYLE POUR DES COMPOSITIONS PHARMACEUTIQUES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2011104337A1

  公开（公告）日：2011-09-01

  The present invention relates to novel pharmaceutical compositions comprising thienopyrimidine compounds. Moreover, the present invention relates to the use of the thienopyrimidine compounds of the invention for the production of pharmaceutical compositions for the prophylaxis and/or treatment of diseases which can be influenced by the inhibition of the kinase activity of Mnk1 and/or Mnk2 (Mnk2a or Mnk2b) and/or variants thereof.

  本发明涉及包含噻吩并嘧啶化合物的新颖药物组合物。此外，本发明涉及利用本发明的噻吩并嘧啶化合物生产药物组合物，用于预防和/或治疗可通过抑制Mnk1和/或Mnk2（Mnk2a或Mnk2b）及其变体的激酶活性而影响的疾病。
• INHIBITORS OF INFLUENZA VIRUSES REPLICATION
  申请人：Charifson Paul S.

  公开号：US20120171245A1

  公开（公告）日：2012-07-05

  Methods of inhibiting the replication of influenza viruses in a biological sample or patient, of reducing the amount of influenza viruses in a biological sample or patient, and of treating influenza in a patient, comprises administering to said biological sample or patient an effective amount of a compound represented by Structural Formula (I): or a pharmaceutically acceptable salt thereof, wherein the values of Structural Formula (IA) are as described herein. A compound is represented by Structural Formula (IA) or a pharmaceutically acceptable salt thereof, wherein the values of Structural Formula (IA) are as described herein. A pharmaceutical composition comprises an effective amount of such a compound or pharmaceutically acceptable salt thereof, and a pharmaceutically acceptable carrier, adjuvant or vehicle.

  抑制生物样本或患者中流感病毒的复制、减少生物样本或患者中流感病毒量以及治疗患者流感的方法，包括向所述生物样本或患者施用有效量的由结构公式（I）表示的化合物： 或其药用可接受盐，其中结构公式（IA）的值如本文所述。由结构公式（IA）或其药用可接受盐表示的化合物，其中结构公式（IA）的值如本文所述。药物组合物包括有效量的上述化合物或其药用可接受盐，以及药用可接受载体、佐剂或车辆。
• [EN] HISTONE METHYLTRANSFERASE INHIBITORS<br/>[FR] INHIBITEURS DE L'HISTONE MÉTHYLTRANSFÉRASE
  申请人：GLOBAL BLOOD THERAPEUTICS INC

  公开号：WO2018119208A1

  公开（公告）日：2018-06-28

  The present disclosure provides certain angular tricyclic compounds that are histone methyltransi erases 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 (e.g., beta- thalassemia and sickle cell disease). Also provided are pharmaceutical compositions containing such compounds and processes for preparing such compounds.

  本公开提供了一些角三环化合物，这些化合物是组蛋白甲基转移酶G9a和/或GLP的抑制剂，因此可用于治疗可以通过抑制G9a和/或GLP来治疗的疾病，例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方法。
• [EN] AMIDES AS PIM INHIBITORS<br/>[FR] AMIDES CONVENANT COMME INHIBITEURS DES PIM
  申请人：AMGEN INC

  公开号：WO2013130660A1

  公开（公告）日：2013-09-06

  The invention relates to amide-containing compounds of formula (1), and salts thereof. In some embodiments, the invention relates to inhibitors or modulators of Pim-1 and/or Pim-2, and/or Pim-3 protein kinase activity or enzyme function. In still further embodiments, the invention relates to pharmaceutical compositions comprising compounds disclosed herein, and their use in the prevention and treatment of Pim kinase related conditions and diseases, preferably cancer.

  本发明涉及式(1)的含酰胺化合物及其盐。在一些实施例中，本发明涉及Pim-1和/或Pim-2和/或Pim-3蛋白激酶活性或酶功能的抑制剂或调节剂。在更进一步的实施例中，本发明涉及包含本文披露的化合物的药物组合物，及其用于预防治疗Pim激酶相关状况和疾病，尤其是癌症的应用。