N-叔丁氧基羰基-1,4-TRANS-二氨基甲基环己烷 | 166168-16-7

• 物质功能分类: 有机原料 - 氨基化合物
• 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: N-叔丁氧基羰基-1,4-TRANS-二氨基甲基环己烷
• 中文别名: 反式-4-(叔丁氧羰基氨基甲基)环己基甲胺；1-(4-氨甲环己基)-1-N-BOC-甲胺；反式-4-(Boc-氨甲基)环己甲胺；反式-L-4-(Boc-氨基甲基)-环己烷甲胺
• 英文名称: N-Boc-trans-1,4-bis(aminomethyl)cyclohexane
• 英文别名: N-{[trans-4-(aminomethyl)cyclohexyl]methyl}(tert-butoxy)carboxamide；trans-(4-aminomethyl-cyclohexylmethyl)-carbamic acid tert-butyl ester；tert-butyl ((1r,4r)-4-(aminomethyl)cyclohexyl)methylcarbamate；tert-butyl ((trans-4-(aminomethyl)cyclohexyl)methyl)carbamate；tert-butyl N-[[4-(aminomethyl)cyclohexyl]methyl]carbamate
• CAS: 166168-16-7
• 化学式: C₁₃H₂₆N₂O₂
• 分子量: 242.362
• InChiKey: NYXOBVVHJZENCO-UHFFFAOYSA-N

物化性质

• 沸点：
  358.5±15.0 °C(Predicted)
• 密度：
  0.980±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 储存条件：
  存储温度应保持在0-5°C之间。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Trans-4-(boc-aminomethyl)-cyclohexanemethanamine
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: Trans-4-(boc-aminomethyl)-cyclohexanemethanamine
CAS number: 166168-16-7

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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: C13H26N2O2
Molecular weight: 242.4

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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：

  N-叔丁氧基羰基-1,4-TRANS-二氨基甲基环己烷 、 2,4-二氯-5 硝基嘧啶 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 以71%的产率得到trans-{4-[(2-chloro-5-nitro-pyrimidin-4-ylamino)-methyl]-cyclohexylmethyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  WO2007/76247

  摘要：

  公开号：
• 作为产物：
  描述：

  tert-butyl (4-cyanocyclohexyl)methylcarbamate 以95的产率得到N-叔丁氧基羰基-1,4-TRANS-二氨基甲基环己烷
  参考文献：
  名称：

  Heterocyclic Compounds

  摘要：

  本发明涉及公式如规范所示的杂环化合物。它还涉及使用其中一种杂环化合物治疗炎症性疾病或免疫性疾病、发育或退化性疾病以及组织损伤的方法。

  公开号：

  US20090264339A1

文献信息

• 4-(AMINOMETHYL)CYCLOHEXANAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS
  申请人：PAJOUHESH Hassan

  公开号：US20090298834A1

  公开（公告）日：2009-12-03

  Methods and compounds effective in ameliorating conditions characterized by unwanted calcium channel activity, particularly unwanted T-type calcium channel activity are disclosed. Specifically, a series of compounds containing 4-(aminomethyl)cyclohexanamine derivatives as shown in formula (1).

  揭示了在改善以不需要的钙通道活性为特征的状况中有效的方法和化合物，特别是不需要的T型钙通道活性。具体来说，包含4-(氨甲基)环己胺衍生物的一系列化合物如公式（1）所示。
• Synthesis of amino-protected cyclohexane-1,4-diyldimethanamine and its derivatives
  申请人：Yen Chi-Feng

  公开号：US20080242861A1

  公开（公告）日：2008-10-02

  This invention relates to methods of preparing the compounds of formula (V): Each variable in this formula is defined in the specification.

  这项发明涉及制备化合物的方法，其化学式为(V)：该化学式中的每个变量在规范中有定义。
• [EN] NEW ACETYL COENZYME A CARBOXYLASE (ACC) INHIBITORS AND USES IN TREATMENTS OF OBESITY AND DIABETES MELLITUS - 087<br/>[FR] NOUVEAUX INHIBITEURS DE L'ACÉTYL COENZYME A CARBOXYLASE (ACC) ET UTILISATIONS DANS LE TRAITEMENT DE L'OBÉSITÉ ET DU DIABÈTE SUCRÉ - 087
  申请人：ASTRAZENECA AB

  公开号：WO2009082346A1

  公开（公告）日：2009-07-02

  The present invention relates to Acetyl Coenzyme A Carboxylase (ACC) inhibitors according to formula (I), or an enantiomer thereof, or a pharmaceutically acceptable salt thereof, where R1, R2, R3, R4, R5, E, L, Z and n are as defined herein, to processes for preparing such compounds, to pharmaceutical compositions containing them, to the use of such inhibitors and to methods for th eir therapeutic use, particularly in the treatments of obesity and diabetes mellitus.

  本发明涉及根据式（I）的乙酰辅酶A羧化酶（ACC）抑制剂，或其对映体，或其药用可接受的盐，其中R1、R2、R3、R4、R5、E、L、Z和n的定义如本文所述，以及制备此类化合物的方法，含有它们的药物组合物，使用这种抑制剂以及用于它们的治疗用途的方法，特别是用于肥胖和糖尿病的治疗。
• [EN] 2,4-DIAMINOPYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA<br/>[FR] DERIVES DE 2,4-DIAMINOPYRIMIDINE UTILES EN TANT QU'INHIBITEURS DE L'ENZYME PKC-THETA
  申请人：BOEHRINGER INGELHEIM PHARMA

  公开号：WO2004067516A1

  公开（公告）日：2004-08-12

  Disclosed are novel compounds of formula (I) wherein R1, R2 and R3 are as defined herein, which are useful as inhibitors of PKC-theta and are thus useful for treating a variety of diseases and disorders that are mediated or sustained through the activity of PKC-theta, including immunological disorders and type II diabetes. This invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of various diseases and disorders and processes for preparing these compounds.

  揭示了一种新型的化合物，其化学式为（I），其中R1、R2和R3如本文所定义，这些化合物可作为PKC-theta的抑制剂，因此可用于治疗各种通过PKC-theta活性介导或维持的疾病和疾病，包括免疫性疾病和2型糖尿病。该发明还涉及包含这些化合物的药物组合物，使用这些化合物治疗各种疾病和疾病的方法以及制备这些化合物的过程。
• [EN] NEW ISOINDOLINONE SUBSTITUTED INDOLES AND DERIVATIVES AS RAS INHIBITORS<br/>[FR] NOUVEAUX INDOLES ET DÉRIVÉS D'ISOINDOLINONE SUBSTITUÉS EN TANT QU'INHIBITEURS DE RAS
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2020173935A1

  公开（公告）日：2020-09-03

  -The present invention relates to new isoindolinone or isobenzofuranone substituted indoles and derivatives of formula (I) wherein the groups R1 to R7, R10 and n have the meanings given in the claims and specification, their use as inhibitors of RAS-family proteins and their use as medicaments, especially as agents for treatment and/or prevention of oncological diseases.

  本发明涉及新的异吲哚酮或异苯并呋喃酮取代吲哚和公式（I）衍生物，其中基团R1至R7、R10和n具有权利要求和说明中给定的含义，它们作为RAS家族蛋白的抑制剂的用途以及它们作为药物的用途，特别是作为治疗和/或预防肿瘤疾病的药物。