N,N-二甲基-1,4-环己烷二胺 | 42389-50-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: N,N-二甲基-1,4-环己烷二胺
• 中文别名: 1-氨基-4-(二甲氨基)环己烷；4-[N,N-二甲氨基]环己烷；N,N-二甲基环己烷-1,4-二胺；N,N-二甲基-1,4-环己烷二胺双盐酸盐
• 英文名称: (1,4-trans)-N¹,N¹-dimethylcyclohexane-1,4-diamine
• 英文别名: N1,N1-Dimethylcyclohexane-1,4-diamine；4-N,4-N-dimethylcyclohexane-1,4-diamine
• CAS: 42389-50-4
• 化学式: C₈H₁₈N₂
• 分子量: 142.244
• InChiKey: GNGZZWTXFNFCMU-UHFFFAOYSA-N

物化性质

• 沸点：
  205°C(lit.)
• 密度：
  0.92±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  29.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 海关编码：
  2921300090
• 储存条件：
  存放于室温和惰性气体中

SDS

N,N-Dimethyl-1,4-cyclohexanediamine (cis- and trans- Revision number: 6
mixture)
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: N,N-Dimethyl-1,4-cyclohexanediamine (cis- and trans- mixture)

Revision number: 6

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS
Category 4
Flammable liquids
HEALTH HAZARDS
Category 1C
Skin corrosion/irritation
Serious eye damage/eye irritation Category 1
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Danger
Combustible liquid
Hazard statements
Causes severe skin burns and eye damage
Precautionary statements:
[Prevention] Keep away from flames and hot surfaces.
Do not breathe dust/fume/gas/mist/vapours/spray.
Wash hands thoroughly after handling.
Wear protective gloves and eye/face protection.
[Response] IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
breathing.
IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
skin with water/shower.
Wash contaminated clothing before reuse.
Immediately call a POISON CENTER or doctor/physician.
[Storage] Store in a well-ventilated place. Keep cool.
Store locked up.
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.
trans- mixture)

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: N,N-Dimethyl-1,4-cyclohexanediamine (cis- and trans- mixture)
Percent: >98.0%(GC)(T)
CAS Number: 42389-50-4
Synonyms: 1-Amino-4-(dimethylamino)cyclohexane (cis- and trans- mixture)
Chemical Formula: C8H18N2

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. Immediately call a POISON CENTER or doctor/physician.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing.Immediately call a POISON CENTER or
doctor/physician.
Ingestion: Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT
induce vomiting.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, carbon dioxide.
media:
Unsuitable extinguishing Water (It may scatter and spread fire.)
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Keep containers cool by
spraying with water. Eliminate all ignition sources if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use extra personal protective equipment (self-contained breathing apparatus). Keep
protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.
Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
hazards: case of a fire. Use spark-proof tools and explosion-proof equipment.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapour or mist. Keep away from flames and hot surfaces. Take
measures to prevent the build up of electrostatic charge. Use explosion-proof
equipment. Wash hands and face thoroughly after handling.
Use a closed system, ventilation.
Avoid contact with skin, eyes and clothing.
Advice on safe handling:
trans- mixture)

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Section 7. HANDLING AND STORAGE
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool, dark and well-ventilated place.
Store under inert gas.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Air-sensitive
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Install a closed system or local exhaust. Also install safety shower and eye bath.
Engineering controls:
Personal protective equipment
Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
air respirator, etc. Use respirators approved under appropriate government standards
and follow local and national regulations.
Hand protection: Impervious gloves.
Safety goggles. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Liquid
Clear
Form:
Colour: Colorless - Almost colorless
No data available
Odour:
pH: No data available
Melting point/freezing point:No data available
Boiling point/range: 205°C
No data available
Flash point:
Flammability or explosive
limits:
Lower: No data available
No data available
Upper:
Relative density: 0.92
Solubility(ies):
[Water] No data available
No data available
[Other solvents]

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Conditions to avoid: Open flame
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
No data available
NTP =
Reproductive toxicity: No data available
trans- mixture)

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: 8: Corrosive.
UN-No: 2735
Proper shipping name: Amines, liquid, corrosive, n.o.s.
Packing group: III

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N,N-二甲基-1,4-环己烷二胺 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 48.0h， 生成 (2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[4-(dimethylamino)cyclohexyl]propanamide
  参考文献：
  名称：

  Optimisation of pharmacokinetic properties to afford an orally bioavailable and selective V1A receptor antagonist

  摘要：

  The previously described lead compound 5 is a potent and selective V1A antagonist with affinity at both the rat and human receptor, but displays poor oral bioavailability and moderate clearance. We report herein the successful optimisation of the pharmacokinetic (PK) properties to afford the potent, selective, orally bioavailable and CNS penetrant compound 15f. A custom optimisation approach was required which demonstrated the value of using early, rapid in vivo PK studies to show improvements in oral exposure. Such assays may be of particular value where low oral bioavailability is anticipated to be multifactorial (e.g., permeability, gut wall metabolism and/or transport) where satisfactory modelling of in vitro data is likely to be difficult within a drug discovery context. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.05.092
• 作为产物：
  描述：

  N,N-二甲基-对苯二胺 在 钯 水 、 sodium hydroxide 、 乙酸乙酯 、 Sodium sulfate-III 作用下， 以 溶剂黄146 为溶剂， 以to give 16.2 g of the expected product in the form of an oil的产率得到N,N-二甲基-1,4-环己烷二胺
  参考文献：
  名称：

  1-benzenesulfonyl-1,3-dihydro-2H-benzimidazol-2-one derivatives

  摘要：

  本发明涉及公式为：##STR1##的1-苯磺酰基-1,3-二氢-2H-苯并咪唑-2-酮衍生物及其制备方法和含有它们的药物组合物。这些衍生物具有与加压素和催产素受体的亲和性。

  公开号：

  US05585394A1

文献信息

• [EN] BENZOLACTAM COMPOUNDS AS PROTEIN KINASE INHIBITORS<br/>[FR] COMPOSÉS BENZOLACTAMES UTILISÉS EN TANT QU'INHIBITEURS DE PROTÉINE KINASE
  申请人：OTSUKA PHARMA CO LTD

  公开号：WO2017068412A1

  公开（公告）日：2017-04-27

  The invention provides a compound of formula (0): or a pharmaceutically acceptable salt, N-oxide or tautomer thereof. The compounds are inhibitors of ERK 1/2 kinases and will be useful in the treatment of ERKl/2-mediated conditions. The compounds are therefore useful in therapy, in particular in the treatment of cancer.

  该发明提供了一个化合物，其化学式为(0)：或其药学上可接受的盐、N-氧化物或互变异构体。这些化合物是ERK 1/2激酶的抑制剂，并将在治疗ERKl/2介导的疾病中发挥作用。因此，这些化合物在治疗中特别是在癌症治疗中是有用的。
• NOVEL COMPOUNDS
  申请人：HALSALL Christopher Thomas

  公开号：US20080009482A1

  公开（公告）日：2008-01-10

  There is provided a compound of formula (I): processes for the manufacture thereof, pharmaceutical compositions thereof and uses in therapy.

  提供了一个化合物的化学式(I)： 其制备方法，药物组合物以及在治疗中的用途。
• [EN] N-(1H-IMIDAZOL-2-YL)BENZAMIDE COMPOUND AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME AS ACTIVE INGREDIENT<br/>[FR] COMPOSÉ DE N-(1H-IMIDAZOL-2-YL)BENZAMIDE ET COMPOSITION PHARMACEUTIQUE LE COMPRENANT EN TANT QUE PRINCIPE ACTIF
  申请人：KAINOS MEDICINE INC

  公开号：WO2021066559A1

  公开（公告）日：2021-04-08

  N-(1H-imidazol-2-yl)benzamide compound of formula (I), or a pharmaceutically acceptable salt, a prodrug, a solvate, or a stereoisomer thereof which is a novel compound exhibiting excellent inhibitory activity against IRAK-4, can be used without side effects for efficient prevention and treatment of diseases mediated by IRAK-4 receptors, particularly autoimmune diseases or lymphomas.

  N-(1H-咪唑-2-基)苯甲酰胺化合物的化学式(I)，或其药学上可接受的盐、前药、溶剂合物或立体异构体，是一种新型化合物，表现出对IRAK-4的优异抑制活性，可用于高效预防和治疗由IRAK-4受体介导的疾病，特别是自身免疫疾病或淋巴瘤，且无副作用。
• [EN] IRAK INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS D'IRAK ET LEURS UTILISATION
  申请人：NIMBUS IRIS INC

  公开号：WO2012097013A1

  公开（公告）日：2012-07-19

  The present invention relates to compounds and methods useful for inhibiting one or more interleukin-l receptor-associated kinases ("IRAK"). In some embodiments, a provided compound inhibits IRAK-1 and IRAK-4. The invention also provides pharmaceutically acceptable compositions comprising compounds of the present invention and methods of using said compositions in the treatment of various disorders.

  本发明涉及化合物和方法，用于抑制一个或多个白细胞介素-1受体相关激酶（"IRAK"）。在某些实施例中，所提供的化合物抑制IRAK-1和IRAK-4。该发明还提供了包括本发明化合物的药学上可接受的组合物，以及使用所述组合物治疗各种疾病的方法。
• [EN] DIMETHOXYPHENYL SUBSTITUTED INDOLE COMPOUNDS AS TLR7, TLR8 OR TLR9 INHIBITORS<br/>[FR] COMPOSÉS D'INDOLE SUBSTITUÉS PAR DU DIMÉTHOXYPHÉNYLE COMME DES INHIBITEURS DE TLR7, TLR8 OU TLR9
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2018026620A1

  公开（公告）日：2018-02-08

  Disclosed are compounds of Formula (I) or a salt thereof, wherein R1, R3, R4, R5, m, and n are defined herein. Also disclosed are methods of using such compounds as inhibitors of signaling through Toll-like receptor 7, or 8, or 9, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating inflammatory and autoimmune diseases.

  揭示了Formula (I)或其盐的化合物，其中R1、R3、R4、R5、m和n在此处被定义。还揭示了使用这些化合物作为Toll样受体7、8或9信号传导抑制剂的方法，以及包含这些化合物的药物组合物。这些化合物在治疗炎症性和自身免疫疾病方面是有用的。