溴代十六烷基吡啶 | 140-72-7

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 溴代十六烷基吡啶
• 中文别名: 十六烷基溴化吡啶；1-十六(烷)基吡啶嗡溴化物水合物；十六烷基溴化吡啶鎓水合物；溴代鲸蜡基吡啶；十六烷基吡啶基溴水合物；溴化十六烷基吡啶；溴化鲸蜡基吡啶；溴代鲸蜡基吡啶水合物；十六烷基吡啶基溴；十六烷基溴化吡啶鎓；1-十六烷基溴化吡啶；溴化十六烷吡啶水合物；1-十六(烷)基吡啶嗡溴化物；溴化十六烷吡啶；(1-十六烷基)溴化吡啶,一水化合物；(正十六烷基)一水溴化吡啶；溴代十六烷吡啶
• 英文名称: cetylpyridinium bromide
• 英文别名: hexadecylpyridinium bromide；1-hexadecylpyridinium bromide；CPB；N-cetylpyridinium bromide；N-hexadecylpyridinium bromide；1-hexadecylpyridin-1-ium bromide；1-hexadecylpyridin-1-ium;bromide
• CAS: 140-72-7
• 化学式: Br*C₂₁H₃₈N
• 分子量: 384.443
• InChiKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M

物化性质

• 熔点：
  63-69 °C
• 溶解度：
  溶于氯仿、甲醇、丙酮、乙醇
• LogP：
  1.699 (est)
• 颜色/状态：
  Cream-colored, waxy solid
• 分解：
  When heated to decomposition it emits toxic vapors of /nitrogen oxides/ and /bromides/.
• 稳定性/保质期：
  在常温常压下，它保持稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  3.46
• 重原子数：
  23
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  3.9
• 氢给体数：
  0
• 氢受体数：
  1

ADMET

毒理性

• 解毒与急救

/SRP:/ 基本治疗：建立专利气道。如有必要，进行吸痰。观察呼吸不足的迹象，如有需要，协助通气。通过非循环呼吸面罩以10至15升/分钟的速度给予氧气。监测肺水肿，如有必要，进行治疗……监测休克，如有必要，进行治疗……预计可能出现癫痫，如有必要，进行治疗……对于眼睛污染，立即用水冲洗眼睛。在运输过程中，用生理盐水连续冲洗每只眼睛……不要使用催吐剂。对于摄入，如果患者能够吞咽，有强烈的干呕反射，并且不流口水，用水冲洗口腔，并给予5毫升/千克，最多200毫升的水进行稀释……在去污后，用干无菌敷料覆盖皮肤烧伤……/毒药A和B/

/SRP:/ Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poison A and B/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 解毒与急救

/SRP:/ 高级治疗：对于无意识、严重肺水肿或呼吸停止的患者，考虑进行口咽或鼻咽气管插管以控制气道。使用气囊面罩装置的正压通气技术可能有益。监测心率和必要时治疗心律失常。开始静脉输液，使用D5W（5%葡萄糖溶液）/SRP: "保持开放"，最低流量/。如果出现低血容量的迹象，使用乳酸钠林格液。注意液体过载的迹象。考虑使用药物治疗肺水肿。对于伴有低血容量迹象的低血压，谨慎输液。注意液体过载的迹象。使用地西泮（安定）治疗癫痫。使用丙美卡因氢氯化物协助眼部冲洗。/毒药A和B/

/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poison A and B/

来源:Hazardous Substances Data Bank (HSDB)

安全信息

• 危险等级：
  6.1(b)
• 危险品标志：
  Xi
• 安全说明：
  S22,S26,S28,S36/37,S36/37/39,S45
• 危险类别码：
  R22,R26,R36/37/38
• WGK Germany：
  3
• 海关编码：
  29333999
• 危险品运输编号：
  2811
• 危险类别：
  6.1(b)
• RTECS号：
  UU4848000
• 包装等级：
  III
• 危险性防范说明：
  P260,P284,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H330,H335,H413
• 储存条件：
  密封、阴凉、干燥处保存。

SDS

Name:	1-Hexadecylpyridinium bromide Material Safety Data Sheet
Synonym:	1-Hexadecylpyridinium bromide; N-Cetylpyridinium bromide; Cetylpyridinium bromide
CAS:	140-72-7

Section 1 - Chemical Product MSDS Name:1-Hexadecylpyridinium bromide Material Safety Data Sheet
Synonym:1-Hexadecylpyridinium bromide; N-Cetylpyridinium bromide; Cetylpyridinium bromide

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
140-72-7	1-Hexadecylpyridinium bromide	98	205-428-3

Hazard Symbols: T+
Risk Phrases: 22 26 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. Very toxic by inhalation. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Contact with eyes may cause severe irritation, and possible eye burns.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May be fatal if inhaled. Dust is irritating to the respiratory tract.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water.
Remove contaminated clothing and shoes. Get medical aid. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
POISON material. If inhaled, get medical aid immediately. Remove victim to fresh air. If not breathing, give artificial respiration.
If breathing is difficult, give oxygen.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation. Evacuate unnecessary personnel. Approach spill from upwind.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not breathe dust. Do not breathe spray or mist. Use only with adequate ventilation or respiratory protection.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 140-72-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: white
Odor: characteristic odor
pH: 5.2 (10g/l H2O)
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 63-69 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: Soluble.
Specific Gravity/Density:
Molecular Formula: C21H38BrN
Molecular Weight: 384.44

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, confined spaces.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 140-72-7: UU4848000 LD50/LC50:
CAS# 140-72-7: Oral, rat: LD50 = 475 mg/kg.
Sensitization test (guinea pig): negative for the chloride.
Carcinogenicity:
1-Hexadecylpyridinium bromide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T+
Risk Phrases:
R 22 Harmful if swallowed.
R 26 Very toxic by inhalation.
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 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
S 61 Avoid release to the environment. Refer to
special instructions/safety data sheets.
WGK (Water Danger/Protection)
CAS# 140-72-7: No information available.
Canada
CAS# 140-72-7 is listed on Canada's DSL List.
CAS# 140-72-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 140-72-7 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途：

• 用于制药
• 作为表面活性剂、杀菌剂和乳化剂。

反应信息

• 作为反应物：
  描述：

  溴代十六烷基吡啶 在 碘 作用下， 以 氯仿 为溶剂， 以70%的产率得到N-cetylpyridinium diiodobromide
  参考文献：
  名称：

  Shilov; Kazheva; D'yachenko, Russian Journal of Physical Chemistry, 2002, vol. 76, # 8, p. 1295 - 1301

  摘要：

  DOI：
• 作为产物：
  描述：

  4-(4-Dimethylamino-phenylazo)-benzenesulfonate1-hexadecyl-pyridinium; 在 sodium bromide 作用下， 生成 methyl orange 、 溴代十六烷基吡啶
  参考文献：
  名称：

  甲基橙与亚胶束阳离子表面活性剂的相互作用

  摘要：

  已经研究了水性甲基橙 (MO)（一种偶氮染料）与亚胶束浓度范围内的烷基三甲基铵和 N-十六烷基吡啶鎓卤化物表面活性剂的相互作用。相互作用产生了一个新的 MO 吸收带，最大值为约。370 nm，新带的出现归因于水结构中发色团微环境的变化，使染料与亚胶束阳离子表面活性剂紧密堆积离子对。相互作用的强度取决于表面活性剂的烷基链长度、表面活性剂头基和反离子。

  DOI：

  10.1246/bcsj.66.2457
• 作为试剂：
  描述：

  巴拉松 、 4-hydroxyiminomethyl-1-tetradecylpyridinium bromide 在 potassium chloride 、 溴代十六烷基吡啶 作用下， 以 aq. buffer 为溶剂， 生成 对硝基苯酚 、
  参考文献：
  名称：

  吡啶肟酸酯的胶束加速有机磷酸酯和硫代磷酸酯的水解

  摘要：

  用于通过肟酸磷酸酯（对氧磷）和硫代磷酸酯（对硫磷，杀螟松）的酯的水解反应速率常数（pyridinealdoxime 2- PyOx -和4- PyOx - ）及其官能化的表面活性剂吡啶鎓4-（肟基）甲基）-1-烷基吡啶鎓溴化物 在阳离子表面活性剂溴化十六烷基三甲基铵（CTAB）和十六烷基溴化吡啶（CPB）的胶束介质中，已在pH 9.5和27°C下动力学测定了离子（烷基= C n H 2 n +1，n = 10、12、14、16） 。酸解离常数，p K a还通过分光光度法，动力学和电位法确定了肟的含量。已经探索了阳离子胶束的速率加速作用。吡啶鎓头基（CPB）的阳离子胶束显示出比铵头基团（CTAB）更大的催化作用。已经讨论了pH，肟酸浓度和表面活性剂的影响。

  DOI：

  10.1002/kin.21217

文献信息

• [EN] BENZIMIDAZOLE DERIVATIVES AS BROMODOMAIN INHIBITORS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE COMME INHIBITEURS DES BROMODOMAINES
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2016146738A1

  公开（公告）日：2016-09-22

  Compounds of formula (I) and salts thereof: wherein R1, R2, R3, R4 are defined herein. Compounds of formula (I) and salts thereof have been found to inhibit the binding of the BET family of bromodomain proteins to, for example, acetylated lysine residues and thus may have use in therapy, for example in the treatment of autoimmune and inflammatory diseases, such as rheumatoid arthritis; and cancers.

  式（I）的化合物及其盐：其中R1、R2、R3、R4在此处定义。已发现式（I）的化合物及其盐能够抑制BET家族的溴结构域蛋白与例如乙酰化赖氨酸残基的结合，因此可能在治疗中发挥作用，例如在治疗自身免疫和炎症性疾病（如类风湿性关节炎）和癌症方面。
• [EN] PROCESS FOR PREPARING (R)-2-ACETAMIDO-N-BENZYL-3-METHOXY-PROPIONAMIDE<br/>[FR] PROCÉDÉ DE PRÉPARATION DE (R)-2-ACÉTAMIDO-N-BENZYL-3-MÉTHOXYPROPIONAMIDE
  申请人：MSN LAB LTD

  公开号：WO2011099033A1

  公开（公告）日：2011-08-18

  Processes for preparing and purifying (R)-2-acetamido-N-benzyl-3-methoxy- propionamide of formula-1 and intermediates thereof are provided.

  提供了制备和纯化式-1中(R)-2-乙酰氨基-N-苄基-3-甲氧基丙酰胺及其中间体的过程。
• NOVEL HETEROLEPTIC IRIDIUM COMPLEXE
  申请人：Ma Bin

  公开号：US20130181190A1

  公开（公告）日：2013-07-18

  Novel heteroleptic iridium complexes are disclosed. The complexes contain a phenyl pyridine ligand and another ligand containing a dibenzofuran, dibenzothiophene, dibenzoselenophene, or carbazole linked to an imidazole or benzimidazole fragment. These complexes are useful materials when incorporated into OLED devices.

  披露了新型的异配位铱络合物。这些络合物含有一个苯基吡啶配体和另一个含有二苯并呋喃、二苯并噻吩、二苯并硒吩或咔唑的配体，该配体与咪唑或苯并咪唑片段相连。当这些络合物被纳入OLED设备时，它们是有用的材料。
• Simultaneous imaging of cardiac perfusion and a vitronectin receptor targeted imaging agent
  申请人：——

  公开号：US20020106325A1

  公开（公告）日：2002-08-08

  The present invention describes a method of concurrent imaging in a mammal comprising: a) administering to said mammal a vitronectin receptor targeted imaging agent and a perfusion imaging agent; and b) concurrently detecting the vitronectin target imaging agent bound at the vitronectin receptor and the perfusion imaging agent; and c) forming an image from the detection of said vitronectin receptor targeted imaging agent and said perfusion imaging agent.

  本发明描述了一种在哺乳动物中进行并行成像的方法，包括： a) 向所述哺乳动物施用一个靶向维龙蛋白受体的成像剂和一个灌注成像剂；以及 b) 同时检测维龙蛋白靶向成像剂与维龙蛋白受体结合以及灌注成像剂；以及 c) 从检测到的维龙蛋白受体靶向成像剂和灌注成像剂形成图像。
• [EN] AN IMPROVED PROCESS FOR THE PREPARATION OF LACOSAMIDE<br/>[FR] PROCÉDÉ AMÉLIORÉ DE PRÉPARATION DE LACOSAMIDE
  申请人：ALEMBIC PHARMACEUTICALS LTD

  公开号：WO2013024383A1

  公开（公告）日：2013-02-21

  The present invention relates to an improved process for the preparation of Lacosamide having formula (I).

  本发明涉及一种改进的制备具有化学式（I）的拉考酰胺的方法。

表征谱图