西吡氯铵 | 7773-52-6

• 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: 西吡氯铵
• 英文名称: cetylpyridinium
• 英文别名: Ceepryn；hexadecylpyridinium monohydrate；N-hexadecylpyridinium cation；N-cetylpyridinium cation；cetylpyridinium cation；hexadecylpyridinium；1-hexadecylpyridin-1-ium
• CAS: 7773-52-6
• 化学式: C₂₁H₃₈N
• 分子量: 304.539
• InChiKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N

物化性质

• 熔点：
  79-82 °C

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  22
• 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：
  0

ADMET

代谢

没有关于十六烷基吡啶氯化物的代谢的现成数据，实际上含有十六烷基吡啶氯化物作为有效成分的各种产品表明，这种药剂没有可用的药代动力学数据。

No readily available data regarding the metabolism of cetylpyridinium chloride is available and various products that actually contain cetylpyridinium chloride as an active ingredient suggest that no pharmacokinetic data are available for the agent.

来源:DrugBank

毒理性

• 蛋白质结合

没有关于氯化十六烷基吡啶蛋白结合的现成数据，实际上含有氯化十六烷基吡啶作为有效成分的各种产品表明，该药物没有可用的药代动力学数据。

No readily available data regarding the protein binding of cetylpyridinium chloride is available and various products that actually contain cetylpyridinium chloride as an active ingredient suggest that no pharmacokinetic data are available for the agent.

来源:DrugBank

吸收、分配和排泄

• 吸收

大多数含有氯化十六烷基吡啶作为活性成分的配方通常是漱口水、牙膏、含片或口腔喷雾。以10毫升2.2毫摩尔溶液进行1分钟口腔冲洗的氯化十六烷基吡啶的口腔滞留量记录为给药剂量的65%。此外，已经记录了像氯化十六烷基吡啶这样的季铵化合物通常通过口腔途径吸收不良。再者，尽管通过注射途径的全身吸收是可能的，但通过完整皮肤经皮吸收产生全身效果被认为是很罕见的。

Most available formulations consisting of cetylpyridinium chloride as an active ingredient are either mouthwashes, tootpastes, lozenges, or mouth sprays. The oral retention of cetylpyridinium chloride given as 1 min mouth rinse of 10 mL of 2.2 MMOL solution was recorded as 65% of the administered dose. Additionally, it has been recorded that quaternary ammonium compounds like Cetylpyridinium chloride are generally poorly absorbed by the oral route. Furthermore, although systemic absorption from the parenteral route of administration is possible, systemic effects from percutaneous absorption through intact skin is considered rare.

来源:DrugBank

吸收、分配和排泄

• 消除途径

由于季铵化合物十六烷基吡啶氯化物通过口服途径吸收不良，因此相对较大量的该化合物会在粪便中排出。

As the quaternary ammonium compound cetylpyridinium chloride is poorly absorbed by oral route, relatively large amounts of the compound are therefore eliminated in faeces.

来源:DrugBank

吸收、分配和排泄

• 分布容积

没有关于氯化十六烷基吡啶分布体积的现成数据，实际上含有氯化十六烷基吡啶作为活性成分的各种产品表明，该药物的药代动力学数据不可用。

No readily available data regarding the volume of distribution of cetylpyridinium chloride is available and various products that actually contain cetylpyridinium chloride as an active ingredient suggest that no pharmacokinetic data are available for the agent.

来源:DrugBank

吸收、分配和排泄

• 清除

没有关于氯化十六烷基吡啶清除率的现成数据，实际上含有氯化十六烷基吡啶作为有效成分的各种产品表明，该药物的药代动力学数据不可用。

No readily available data regarding the clearance of cetylpyridinium chloride is available and various products that actually contain cetylpyridinium chloride as an active ingredient suggest that no pharmacokinetic data are available for the agent.

来源:DrugBank

反应信息

• 作为反应物：
  描述：

  吡啶-N-氧化物 、 西吡氯铵 、 nickel(II) chloride hexahydrate 在 aq. NH₄OH 作用下， 以 乙醇 为溶剂， 生成 (n-cetylpyridinium)(pyridine-N-oxide)Cl3 nickelate(II)
  参考文献：
  名称：

  Anionic complexes of nickelate(II): coordination number four, five and six

  摘要：

  A series of complexes of the types [Me4N][Ni(AA)Cl2] and [n-cepy][NiCl3L], where Me4N = tetramethylammonium ion, n-cepy = n-cetylpyridinium ion; AA = pyridyl-2-aldoxime (pyao), acetylacetone (acac), 2-mercapto benzothiozole (mbt); L = gamma-picoline (gamma-pic), pyridine-N-oxide (pyNO) and 4-cyanopyridine-N-oxide (4-CNpyNO), and [Me4N][Ni(et2dtc)2Cl] and [Me4N][Ni(OX)3], was prepared. The complexes were studied through elemental analyses, molecular weight, molar conductance, magnetic susceptibility, infrared and electronic spectral data. All the complexes are 1:1 electrolytes and tetrahedral, except [Me4N][Ni(et2dtc)2Cl] and [Me4N][Ni(OX)3] which are trigonal bipyramidal and octahedral, respectively.

  DOI：

  10.1016/s0020-1693(00)86820-6
• 作为产物：
  描述：

  芘 、 氯化十六烷基吡啶 以 乙腈 为溶剂， 生成 radical cation of pyrene 、 西吡氯铵
  参考文献：
  名称：

  Fluorescence study of pyrene and naphthalene in cyclodextrin-amphiphile complex systems

  摘要：

  DOI：

  10.1021/ja00302a010

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。
• ACYL-HYDRAZONE AND OXADIAZOLE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME AND USES THEREOF
  申请人：Universidade Federal de Santa Catarina

  公开号：US20150191445A1

  公开（公告）日：2015-07-09

  The present invention relates to acyl-hydrazone compounds, in particular 3,4,5-trimethoxyphenyl-hydrazide derivatives, as well as the oxadiazole analogs thereof and other similar compounds, and to the pharmaceutical use of the same for the treatment of various diseases associated with cell proliferation, such as leukemias, including acute lymphoblastic leukemia (ALL), tumours and inflammation. Acyl-hydrazones have been obtained having activity similar to that of the compound used as a standard in experiments (colchicine). The greater selectivity of the compounds according to the invention is an important feature, associated with fewer side effects than the pharmaceuticals used at present in clinical treatments. The synthetised acyl-hydrazones, more particularly the compounds 02 and 07, exhibited important antileukemic activity, which suggests 02 and 07 as candidates to pharmaceutical prototypes, or to pharmaceuticals for the treatment of leukemias, in particular acute lymphoblastic leukemia (ALL), tumours and other proliferative diseases, such as inflammation. The action mechanism of the most active compounds was determined by using DNA microarrays and subsequent tests indicated by the chip, besides selectivity studies in healthy human lymphocytes.

  本发明涉及酰基腙化合物，特别是3,4,5-三甲氧基苯基腙衍生物，以及其噁二唑类似物和其他类似化合物，以及它们在治疗与细胞增殖相关的各种疾病，如白血病（包括急性淋巴细胞白血病（ALL））、肿瘤和炎症方面的药用。已获得具有与实验中使用的化合物（秋水仙碱）相似活性的酰基腙。根据本发明的化合物具有更大的选择性，与目前在临床治疗中使用的药物相比，副作用更少是一个重要特征。合成的酰基腙，尤其是化合物02和07，表现出重要的抗白血病活性，这表明02和07可能成为药物原型的候选，或用于治疗白血病，特别是急性淋巴细胞白血病（ALL）、肿瘤和其他增殖性疾病，如炎症的药物。最活性化合物的作用机制是通过使用DNA微阵列确定的，并且通过芯片指示的后续测试，以及对健康人类淋巴细胞的选择性研究。
• [EN] AMIDOIMIDAZOPYRIDAZINES AS MKNK-1 KINASE INHIBITORS<br/>[FR] AMIDOIMIDAZOPYRIDAZINES À TITRE D'INHIBITEURS DE KINASES MKNK-1
  申请人：BAYER PHARMA AG

  公开号：WO2014118135A1

  公开（公告）日：2014-08-07

  The present invention relates to amido-substituted imidazopyridazine compounds of general formula (I) : in which A, R1, R2, R3, R4 and n are as defined in the claims, to methods of preparing said compounds, to intermediate compounds useful for preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds and to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, in particular of a hyper- proliferative and/or angiogenesis disorder, as a sole agent or in combination with other active ingredients.

  本发明涉及一般式(I)的酰胺取代咪唑吡啶化合物，其中A、R1、R2、R3、R4和n如权利要求中所定义，以及制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包括所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是用作唯一药剂或与其他活性成分结合。
• PROCESS FOR PRODUCING 1,1-DICHLORO-2,3,3,3-TETRAFLUOROPROPENE AND 2,3,3,3-TETRAFLUOROPROPENE
  申请人：SEKI Ryuji

  公开号：US20110319678A1

  公开（公告）日：2011-12-29

  To provide a process to produce 1,1-dichloro-2,3,3,3-tetrafluoropropene (CFO-1214ya) simply and economically without requiring purification of 1,1-dichloro-2,2,3,3,3-pentafluoropropane (HCFC-225ca) from the raw material component obtained as a mixture of isomers, i.e. dichloropentafluoropropane (HCFC-225) including HCFC-225ca and at the same time to produce simply and economically 2,3,3,3-tetrafluoropropene (HFO-1234yf) from 1-chloro-2,3,3,3-tetrafluoropropane (HCFC-244eb). A raw material composition comprising HCFC-244eb and HCFC-225 including HCFC-225ca is contacted with an alkali aqueous solution in the presence of a phase-transfer catalyst to produce CFO-1214ya from HCFC-225ca and at the same time to produce HFO-1234yf from HCFC-244eb.

  提供一种简单经济的方法来生产1,1-二氯-2,3,3,3-四氟丙烯（CFO-1214ya），无需从作为异构体混合物获得的原料组分中纯化1,1-二氯-2,2,3,3,3-五氟丙烷（HCFC-225ca），即二氯五氟丙烷（HCFC-225）包括HCFC-225ca，并同时简单经济地生产2,3,3,3-四氟丙烯（HFO-1234yf）从1-氯-2,3,3,3-四氟丙烷（HCFC-244eb）。 将包括HCFC-244eb和HCFC-225的原料组合物与相转移催化剂存在的碱性水溶液接触，从HCFC-225ca产生CFO-1214ya，同时从HCFC-244eb产生HFO-1234yf。
• MANUFACTURING METHOD OF 1-CHLORO-2,3,3,3-TETRAFLUOROPROPENE
  申请人：ASAHI GLASS COMPANY, LIMITED

  公开号：US20180297918A1

  公开（公告）日：2018-10-18

  There is provided an economically advantageous manufacturing method capable of efficiently obtaining 1-chloro-2,3,3,3-tetrafluoropropene by using 1,2-dichloro-2,3,3,3-tetrafluoropropane as a raw material. A manufacturing method of 1-chloro-2,3,3,3-tetrafluoropropene is characterized in that it includes subjecting 1,2-dichloro-2,3,3,3-tetrafluoropropane to a dehydrochlorination reaction in a liquid phase in a presence of a base.

  提供了一种经济优势的制造方法，能够有效地利用1,2-二氯-2,3,3,3-四氟丙烷作为原料，高效地获得1-氯-2,3,3,3-四氟丙烯。1-氯-2,3,3,3-四氟丙烯的制造方法的特点在于，它包括在碱的存在下将1,2-二氯-2,3,3,3-四氟丙烷在液相中进行脱氯化反应。