1-哌啶-4-基-5-(三氟甲基)-1H-1,2,3-苯并噻唑盐酸盐 | 306935-37-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 中文名称: 1-哌啶-4-基-5-(三氟甲基)-1H-1,2,3-苯并噻唑盐酸盐
• 英文名称: 4-(5-trifluoromethyl)benzotriazol-1-yl-piperidine hydrochloride
• 英文别名: 1-Piperidin-4-yl-5-(trifluoromethyl)-1H-1,2,3-benzotriazole hydrochloride；1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrochloride
• CAS: 306935-37-5
• 化学式: C₁₂H₁₃F₃N₄*ClH
• 分子量: 306.718
• InChiKey: OBGFRHXXUYUYOS-UHFFFAOYSA-N

物化性质

• 熔点：
  261 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -1.65
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  47.3
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	1-Piperidin-4-yl-5-(trifluoromethyl)-1H-1,2,3-benzotriazole Material Safety Data Sheet
Synonym:	4-[5-(Trifluoromethyl)benzotriazol-1-yl]piperidine hydrochloride
CAS:	306935-37-5

Section 1 - Chemical Product MSDS Name: 1-Piperidin-4-yl-5-(trifluoromethyl)-1H-1,2,3-benzotriazole Material Safety Data Sheet
Synonym: 4-[5-(Trifluoromethyl)benzotriazol-1-yl]piperidine hydrochloride

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306935-37-5	1-Piperidin-4-yl-5-(trifluoromethyl)-1	95+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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

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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 water spray, dry chemical, carbon dioxide, or chemical foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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SECTION 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 306935-37-5: 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: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 259 - 262 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H14ClF3N4
Molecular Weight: 307

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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.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, ammonia.
Hazardous Polymerization: Has not been reported

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 306935-37-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Piperidin-4-yl-5-(trifluoromethyl)-1H-1,2,3-benzotriazole hydrochloride - 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: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. R 36/37/38 Irritating to eyes, respiratory system and skin.
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. WGK (Water Danger/Protection) CAS# 306935-37-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 306935-37-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 306935-37-5 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 4/04/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-哌啶-4-基-5-(三氟甲基)-1H-1,2,3-苯并噻唑盐酸盐 、 1,3-二氢-1-（1,2,3,6-四氢-4-吡啶基）-2氢苯咪唑-2-酮 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-[1-(3,3-Diphenylpropyl)-piperidin-4-yl]-5-trifluoromethylbenzotriazole
  参考文献：
  名称：

  Ccr5 modulators benzimidazoles or benzotriazoles

  摘要：

  这项发明涉及到式（I）的化合物，其中变量在此处定义；制备它们的过程，包含它们的组合物以及它们在调节CCR5受体活性中的用途。

  公开号：

  US20030119869A1

文献信息

• NEW CCR5 MODULATORS: BENZIMIDAZOLES OR BENZOTRIAZOLES
  申请人：AstraZeneca AB

  公开号：EP1265870A1

  公开（公告）日：2002-12-18
• US6989393B2
  申请人：——

  公开号：US6989393B2

  公开（公告）日：2006-01-24
• [EN] NEW CCR5 MODULATORS: BENZIMIDAZOLES OR BENZOTRIAZOLES<br/>[FR] BENZIMIDAZOLES OU BENZOTRIAZOLES EN TANT QUE NOUVEAUX MODULATEURS DE CCR5
  申请人：ASTRAZENECA AB

  公开号：WO2001066525A1

  公开（公告）日：2001-09-13

  The invention concerns compounds of formula (I), wherein the variables are defined herein; processes for preparing them, compositions comprising them and their use in modulating CCR5 receptor activity.
• Ccr5 modulators benzimidazoles or benzotriazoles
  申请人：——

  公开号：US20030119869A1

  公开（公告）日：2003-06-26

  The invention concerns compounds of formula (I), wherein the variables are defined herein; processes for preparing them, compositions comprising them and their use in modulating CCR5 receptor activity.

  这项发明涉及到式（I）的化合物，其中变量在此处定义；制备它们的过程，包含它们的组合物以及它们在调节CCR5受体活性中的用途。