1-[3-氯-5-(三氟甲基)吡啶]-1,4-二氮杂庚烷 | 231953-40-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1-[3-氯-5-(三氟甲基)吡啶]-1,4-二氮杂庚烷
• 中文别名: 1-(3-氯-5-(三氟甲基)吡啶]-1,4-二氮杂庚烷；1-(3-氯-5-三氟甲基-2-吡啶)高哌嗪
• 英文名称: 1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane
• 英文别名: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
• CAS: 231953-40-5
• 化学式: C₁₁H₁₃ClF₃N₃
• mdl: MFCD00238856
• 分子量: 279.693
• InChiKey: PKKLERQDFWUWNM-UHFFFAOYSA-N

物化性质

• 熔点：
  128°C
• 沸点：
  128°C
• 密度：
  1.306±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.545
• 拓扑面积：
  28.2
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险等级：
  8
• 安全说明：
  S26,S36/37/39
• 危险品标志：
  C
• 危险类别码：
  R34
• 海关编码：
  2933990090
• 储存条件：
  保存方法：密闭于阴凉、通风干燥处。

SDS

Name:	1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1 4-diazepane 97% Material Safety Data Sheet
Synonym:	1-[3-Chloro-5-(trifluoromethyl)pyrid-2-yl]homopiperazin
CAS:	231953-40-5

Section 1 - Chemical Product MSDS Name:1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1 4-diazepane 97% Material Safety Data Sheet
Synonym:1-[3-Chloro-5-(trifluoromethyl)pyrid-2-yl]homopiperazin

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
231953-40-5	1-[3-Chloro-5-(trifluoromethyl)-2-pyri	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

---

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 231953-40-5: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: green
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 128 deg C @1mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H13ClF3N3
Molecular Weight: 280

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, acid chlorides.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 231953-40-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE LIQUID, BASIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3267
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, BASIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3267
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, BASIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3267
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 231953-40-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 231953-40-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 231953-40-5 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  苯乙酸 、 1-[3-氯-5-(三氟甲基)吡啶]-1,4-二氮杂庚烷 在 N-甲基吗啉 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以70%的产率得到1-(4-(3-chloro-5-(trifluoromethyl)pyridine-2-yl)-1,4-diazepan-1-yl)-2-phenylethanone
  参考文献：
  名称：

  WO2007/73935

  摘要：

  公开号：
• 作为产物：
  描述：

  高哌嗪 、 2,3-二氯-5-三氟甲基吡啶 在 三乙胺 作用下， 以 乙腈 为溶剂， 以77%的产率得到1-[3-氯-5-(三氟甲基)吡啶]-1,4-二氮杂庚烷
  参考文献：
  名称：

  Optimization of pyridylpiperazine-based inhibitors of the Escherichia coli AcrAB-TolC efflux pump

  摘要：

  DOI：

  10.1016/j.ejmech.2023.115630

文献信息

• [EN] DIAZEPANE COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR<br/>[FR] COMPOSÉS DE DIAZÉPANE QUI MODULENT LE RÉCEPTEUR CB2
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2009055357A1

  公开（公告）日：2009-04-30

  Compounds of formula (I) are disclosed. Compounds according to the invention bind to and are agonists, antagonists or inverse agonists of the CB2 receptor, and are useful for treating inflammation. Those compounds which are agonists are additionally useful for treating pain.

  公开了公式(I)的化合物。根据发明的化合物能够结合并成为CB2受体的激动剂、拮抗剂或反向激动剂，并且用于治疗炎症。其中作为激动剂的化合物还可额外用于治疗疼痛。
• [EN] NOVEL BENZODIOXOLES<br/>[FR] NOUVEAUX BENZODIOXOLES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2004013120A1

  公开（公告）日：2004-02-12

  The present invention relates to compound of formula (I) wherein R1, R2, R3, R4, R5, R6, R7, and X are as defined in the description and claims, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prophylaxis of diseases, which are associated with the modulation of CB1 receptors.

  本发明涉及具有式（I）的化合物，其中R1、R2、R3、R4、R5、R6、R7和X如描述和权利要求中所定义，并且其药学上可接受的盐。这些化合物可用于治疗和/或预防与CB1受体调节相关的疾病。
• Benzodioxole derivatives
  申请人：Alanine Alexander

  公开号：US20050143373A1

  公开（公告）日：2005-06-30

  The present invention relates to compounds of the general formula and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prophylaxis of diseases such as obesity by selective modulation of CB1 receptors.

  本发明涉及一般式的化合物及其药学上可接受的盐。该化合物通过选择性调节CB1受体，对于治疗和/或预防肥胖等疾病是有用的。
• HETEROCYCLIC COMPOUNDS
  申请人：Urleb Uros

  公开号：US20090018118A1

  公开（公告）日：2009-01-15

  The invention is related to novel substituted diazaheterocycles useful as effective antihypercholesterolemic agents, methods of their preparation, and pharmaceutical compositions containing them.

  本发明涉及新型取代二氮杂杂环，可作为有效的抗高胆固醇药物，其制备方法以及包含它们的制药组合物。
• BICYCLIC DERIVATIVES FOR USE IN THE TREATMENT OF ANDROGEN RECEPTOR ASSOCIATED CONDITIONS-155
  申请人：Bradbury Robert Hugh

  公开号：US20100016279A1

  公开（公告）日：2010-01-21

  The invention concerns bicyclic compounds of Formula I wherein the integers X 1 , X 2 , X 3 , Ring A, R 4 , R 5 and m are as defined in the description. The present invention also relates to processes for the preparation of such compounds, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the prevention or treatment of androgen-receptor associated conditions.

  本发明涉及公式I的双环化合物，其中整数X1、X2、X3、环A、R4、R5和m如描述中所定义。本发明还涉及制备这种化合物的方法、包含它们的制药组合物以及它们在制造用于预防或治疗与雄激素受体相关疾病的药物中的应用。