potassium nitrate

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 碱金属含氧阴离子化合物
• 英文名称: potassium nitrate
• 英文别名: KNO3；potassium;nitrate
• 化学式: KNO₃
• 分子量: 101.103
• InChiKey: FGIUAXJPYTZDNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.24
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  3

ADMET

代谢

硝酸盐通过口腔中的细菌和胃肠系统转化为亚硝酸盐。硝酸盐在体内转化为亚硝酸盐的过程取决于多种条件，例如唾液/胃肠道中存在的微生物的量和种类，以及胃的pH值。6个月以下婴儿的胃pH值较高，在胃肠道感染时也会升高，这有利于硝酸盐的还原。硝酸盐在一定程度上会被代谢。硝酸钾的生物转化包括硝酸盐还原、亚硝酸盐形成、亚硝酸盐重新氧化为硝酸盐，以及形成高铁血红蛋白或一氧化氮，这是一个动态平衡的过程。

Nitrates are reduced to nitrites by the bacteria in saliva and the gastrointestinal system. The in vivo reduction of nitrates to nitrites depends on conditions that are subject to much variations such the volume and species of microflora present in the saliva/gastrointestinal tract, and stomach pH. Gastric pH is higher in infants younger than 6 months of age and during certain gastrointestinal tract infections, thereby favoring the reduction of nitrates. Nitrate is metabolized to a small extent. The biotransformation of potassium nitrate consists of nitrate reduction, nitrite formation, nitrite reoxidation to nitrate, and formation of methemoglobin or NO, in a dynamic equilibrium,,.

来源:DrugBank

代谢

硝酸盐盐类/包括硝酸钾/...如果不被迅速吸收，它们可能会被肠道中的细菌还原成亚硝酸盐。

Nitrate salts/ including potassium nitrate/ ... if not promptly absorbed, they may be reduced to nitrites by bacteria in bowel. I

来源:Hazardous Substances Data Bank (HSDB)

代谢

人体中亚硝酸盐的代谢不能轻易地从动物数据中预测。几项研究表明，个体之间亚硝酸盐代谢的差异可能很大。当考虑到包括饮食和生理状态在内的所有可用数据时，这些差异可以跨越大约三个数量级。

... nitrate metabolism in man cannot be readily predicted from animal data. Several studies have suggested that large differences in nitrate metab may occur between individuals. These differences can span about three orders of magnitude when all available data, incl diet & physiological status, are taken into consideration. /nitrate/

来源:Hazardous Substances Data Bank (HSDB)

代谢

细菌存在并且环境可以是无氧的情况下，硝酸盐可以被还原成亚硝酸盐。这个反应的主要部位是口腔和胃，但在小肠和膀胱（尿路感染）中亚硝酸盐的形成也可能具有一些毒理学上的重要性。亚硝酸盐在某些条件下可以通过细菌进一步还原为氮气。在血液中，亚硝酸盐将血红蛋白转化为高铁血红蛋白，并同时被氧化为硝酸盐。正常情况下，高铁血红蛋白会通过酶促反应逐渐恢复为血红蛋白。亚硝酸盐具有血管舒张性质，可能是通过转化为一氧化氮（NO）或含有一氧化氮的分子作为平滑肌松弛的信号因子。在酸性环境中，亚硝酸盐容易转化为亚硝化剂，并且可以与多种化合物反应，例如抗坏血酸（维生素C）、胺、酰胺。亚硝化也可以通过细菌介导，例如在胃中。一些反应产物是致癌的（例如，大多数亚硝基胺和酰胺）。/硝酸盐和亚硝酸盐/

Where bacteria are present and the environment can be anerobic, nitrate can be reduced to nitrite. The main site for this reaction is mouth and stomach, but nitrite formation in the lower intestine and in the bladder (urinary infection) may also be of some toxicological importance. Nitrite may be further reduced to nitrogen by bacteria under some conditions. In blood, nitrite transforms hemoglobin to methemoglobin and is simultaneously oxidized to nitrate. Normally methemoglobin gradually reverts to hemoglobin through enzymatic reactions. Nitrite has vasodilating properties, probably through transformation into nitric oxide (NO) or a NO-containing molecule acting as a signal factor for smooth muscle relaxation. Nitrite easily transforms into a nitrosating agent in an acidic environment and can react with a variety of compounds, eg ascorbic acid, amines, amides. Nitrosation can also be mediated by bacteria, eg in the stomach. Some reaction products are carcinogenic (eg most nitrosoamines and amides). /Nitrate and nitrite/

来源:Hazardous Substances Data Bank (HSDB)

代谢

背景/目的：有研究表明，饮食中的硝酸盐在唾液中浓缩并由舌面细菌还原为亚硝酸盐后，在胃的酸性条件下化学还原为一种重要的信号分子——一氧化氮（NO）。本研究旨在量化这一过程在人体中的发生情况。 方法：对10名健康禁食志愿者进行研究，两次给予他们口服2毫摩尔硝酸钾或氯化钾。在六小时内测量了他们的血浆、唾液和胃液中的硝酸盐浓度，以及唾液和胃液中的亚硝酸盐浓度，还有胃内气体中一氧化氮的浓度。 结果：在对照日，所测量参数与基线值变化不大。胃液中硝酸盐浓度为105.3±13微摩尔/升（平均值±标准误），血浆中硝酸盐浓度为17.9±2.4微摩尔/升，唾液中硝酸盐浓度为92.6±31.6微摩尔/升，唾液中亚硝酸盐浓度为53.9±22.8微摩尔/升。胃液中亚硝酸盐浓度极低（<1微摩尔/升）。胃内气体中一氧化氮浓度为16.4±5.8毫克/千克（ppm）。服用硝酸盐后，胃液中硝酸盐在20分钟时达到峰值，为3,430±832微摩尔/升，血浆中硝酸盐在134±7.2微摩尔/升，唾液中硝酸盐在20-40分钟后为1,516.7±280.5微摩尔/升，唾液中亚硝酸盐为761.5±187.7微摩尔/升。胃液中亚硝酸盐浓度倾向于低且多变，任何上升都是非持续的。胃内一氧化氮浓度在60分钟后显著上升，从14.8±3.1 ppm增加到89.4±28.6 ppm（p<0.0001）。所有参数在研究期间都保持在显著增加的状态。 结论：口服硝酸盐负荷后，胃内化学产生的一氧化氮浓度显著且持续增加，这可能在对抗吞入的病原体以及胃生理学中都很重要。

BACKGROUND/AIMS: It has been suggested that dietary nitrate, after concentration in the saliva and reduction to nitrite by tongue surface bacteria, is chemically reduced to nitric oxide (NO) in the acidic conditions of the stomach. This study aimed to quantify this in humans. METHODS: Ten healthy fasting volunteers were studied twice, after oral administration of 2 mmol of potassium nitrate or potassium chloride. Plasma, salivary and gastric nitrate, salivary and gastric nitrite, and gastric headspace NO concentrations were measured over six hours. RESULTS: On the control day the parameters measured varied little from basal values. Gastric nitrate concentration was 105.3+/-13 umol/L (mean (SEM), plasma nitrate concentration was 17.9+/-2.4 umol/L, salivary nitrate concentration 92.6+/-31.6 umol/L, and nitrite concentration 53.9+/-22.8 umol/L. Gastric nitrite concentrations were minimal (< 1 mumol/l). Gastric headspace gas NO concentration was 16.4+/-5.8 parts per million (ppm). After nitrate ingestion, gastric nitrate peaked at 20 minutes at 3,430+/-832 umol/L, plasma nitrate at 134+/-7.2 umol/L, salivary nitrate at 1516.7+/-280.5 umol/L, and salivary nitrite at 761.5+/-187.7 umol/L after 20-40 minutes. Gastric nitrite concentrations tended to be low, variable, and any rise was non-sustained. Gastric NO concentrations rose considerably from 14.8+/-3.1 ppm to 89.4+/-28.6 ppm (p < 0.0001) after 60 minutes. All parameters remained increased significantly for the duration of the study. CONCLUSIONS: A very large and sustained increase in chemically derived gastric NO concentrations after an oral nitrate load was shown, which may be important both in host defense against swallowed pathogens and in gastric physiology.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 毒性总结

硝酸盐的毒性是由于它进入体内后转化为亚硝酸盐。亚硝酸盐会导致氧合血红蛋白的自动催化氧化，生成过氧化氢和高铁血红蛋白。高铁血红蛋白水平的升高是一种称为高铁血红蛋白血症的状况，其特点是组织缺氧，因为高铁血红蛋白无法结合氧气。

Nitrate's toxicity is a result of it's conversion to nitrite once in the body. Nitrite causes the autocatalytic oxidation of oxyhemoglobin to hydrogen peroxide and methemoglobin. This elevation of methemoglobin levels is a condition known as methemoglobinemia, and is characterized by tissue hypoxia, as methemoglobin cannot bind oxygen. (A2450, L1613)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌物分类

摄入硝酸盐或亚硝酸盐，在导致内源性亚硝化的条件下，可能对人类具有致癌性（2A组）。

Ingested nitrate or nitrite under conditions that result in endogenous nitrosation is probably carcinogenic to humans (Group 2A). (L135)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

硝酸盐和亚硝酸盐中毒会导致高铁血红蛋白血症。亚硝酸盐可能会导致怀孕并发症和发育影响。它们也可能具有致癌性。

Nitrate and nitrite poisoning causes methemoglobinemia. Nitrites may cause pregnancy complications and developmental effects. They may also be carcinogenic. (L1137)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

该物质可以通过吸入其气溶胶和通过吞食被吸收进人体。

The substance can be absorbed into the body by inhalation of its aerosol and by ingestion.

来源:ILO-WHO International Chemical Safety Cards (ICSCs)

毒理性

• 暴露途径

口服（L1137）；吸入（L1137）

Oral (L1137) ; inhalation (L1137)

来源:Toxin and Toxin Target Database (T3DB)

吸收、分配和排泄

• 吸收

硝酸盐在大多数动物摄入后，会迅速并且几乎完全地从近端和小肠中被吸收，而胃和下肠道的吸收则很少，如果有的话。肠道中绝大多数的钾吸收发生在大肠；正常结肠对净钾吸收和分泌的贡献微不足道。

It is established that nitrate is quickly and almost entirely absorbed from the proximal and small intestine subsequent to ingestion in most animals, with little if any absorption from the stomach and lower intestine. The vast majority of intestinal K+ absorption occurs in the small intestine; the contribution of the normal colon to net K+ absorption and secretion is trivial.

来源:DrugBank

吸收、分配和排泄

• 消除途径

硝酸盐主要通过无机硝酸盐的形式在尿液中排出。

Nitrates are excreted in the urine primarily as inorganic nitrates.

来源:DrugBank

吸收、分配和排泄

• 分布容积

硝酸盐被吸收进入全身血液循环，并在体内传输。放射性示踪实验已经证明，硝酸盐在身体器官中均匀分布，其分布速率取决于血液流动。

Nitrates are absorbed into the general blood circulation and are transported across the body. Radioactive tracer experiments have demonstrated that nitrates are distributed evenly among body organs, and their rate of distribution depends on blood flow.

来源:DrugBank

吸收、分配和排泄

通常认为吸收发生在小肠的上部，而排泄主要是通过肾脏，如果不是唯一途径的话。初步观察表明，并非所有动物都能在唾液中将硝酸盐还原为亚硝酸盐。哺乳动物物种在将血浆中的硝酸盐浓缩到唾液的能力上存在显著差异，这一点具有相当重要的意义。硝酸盐的消除动力学在物种间也显示出很大的差异。

It is generally assumed that absorption takes place in upper portion of small intestine & ... excretion is primarily, if not exclusively, through kidney. ... preliminary observations ... have shown that not all animals reduce nitrate to nitrite in saliva. It is of considerable significance that major differences occur among mammalian species in the ability to concn nitrate from plasma into saliva. Large interspecies differences have also been shown to occur in elimination kinetics of nitrate. /Nitrate/

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

硝酸盐和亚硝酸盐口服后在上消化道被吸收并转移到血液中。食物中丰富的果胶可能会延迟吸收，从而可能在肠道下端发生，这可能会增加硝酸盐被微生物转化为亚硝酸盐的风险。

Nitrate and nitrite given orally are absorbed and transferred to the blood in the upper part of the gastrointestinal tract. Abundant pectin in the food may delay absorption which may then occur lower down in the intestine, with possible increased risk for microbial transformation of nitrate into nitrite. /Nitrate and nitrite/

来源:Hazardous Substances Data Bank (HSDB)

反应信息

• 作为反应物：
  描述：

  potassium nitrate 在 Hg 作用下， 以 neat (no solvent) 为溶剂， 生成 氧化亚氮
  参考文献：
  名称：

  Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Hg: MVol.A2, 84, page 800 - 802

  摘要：

  DOI：
• 作为产物：
  描述：

  氧化亚氮 在 KMnO₄ 作用下， 生成 potassium nitrate
  参考文献：
  名称：

  Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: N: MVol.3, 2.5.5, page 731 - 736

  摘要：

  DOI：
• 作为试剂：
  描述：

  4-甲氧基吲哚 在 甲醇 、 甲烷磺酸 、 偶氮二甲酸二异丙酯 、 palladium on carbon 、 氢气 、 sodium methylate 、 三溴化硼 、 sodium hydride 、 sodium cyanoborohydride 、 potassium carbonate 、 溶剂黄146 、 potassium nitrate 、 三乙胺 、 三苯基膦 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 mineral oil 、 叔丁醇 为溶剂， 反应 62.17h， 生成
  参考文献：
  名称：

  [EN] EGFR SMALL MOLECULE INHIBITOR, PHARMACEUTICAL COMPOSITION CONTAINING SAME, AND USE THEREOF
  [FR] INHIBITEUR À PETITES MOLÉCULES EGFR, COMPOSITION PHARMACEUTIQUE LE CONTENANT ET SON UTILISATION
  [ZH] EGFR小分子抑制剂、含其的药物组合物及其用途

  摘要：

  本发明公开了一种多靶点小分子抑制剂、含其的药物组合物及其用途。具体地，本发明化合物具有式(I)所示结构，本发明还公开了所述化合物的制备方法及其作为EGFR抑制剂的用途，其可以用于治疗EGFR、HER-2、c-MET等介导的相关疾病(如癌症)，尤其是针对由于EGFR二突变与三突变、HER-2扩增和exon20突变、c-MET扩增等中的一种或多种基因突变所导致的对早期相关药物的耐药性的疾病(如癌症)有特别效果。

  公开号：

  WO2024017258A1

文献信息

• Complex metal oxide catalyst with high (METH) acrylic acid selectivity
  申请人：Shin Jong Hyun

  公开号：US20070038004A1

  公开（公告）日：2007-02-15

  Disclosed are a Mo—Bi—Nb—Te based composite metal oxide; and a process for producing (meth)acrylic acid from at least one reaction material selected from the group consisting of propylene, propane, isobutylene, t-butyl alcohol and methyl-t-butyl ether, wherein the Mo—Bi—Nb—Te based composite metal oxide is used as a catalyst. Also, disclosed is a process for producing (meth)acrylic acid comprising a first step of producing (meth)acrolein as a main product from at least one reaction material selected from the group consisting of propylene, propane, isobutylene, t-butyl alcohol and methyl-t-butyl ether, and a second step of producing (meth)acrylic acid from the (meth)acrolein, wherein yield of (meth)acrylic acid in the product of the first step is 20 mole % or higher.

  揭示了一种基于Mo—Bi—Nb—Te的复合金属氧化物；以及一种从丙烯、丙烷、异丁烯、叔丁醇和甲基叔丁基醚所选的至少一种反应物生产（甲基）丙烯酸的方法，其中使用基于Mo—Bi—Nb—Te的复合金属氧化物作为催化剂。此外，还揭示了一种生产（甲基）丙烯酸的方法，包括从丙烯、丙烷、异丁烯、叔丁醇和甲基叔丁基醚所选的至少一种反应物中生产（甲基）丙烯醛作为主要产品的第一步，以及从（甲基）丙烯醛中生产（甲基）丙烯酸的第二步，其中第一步产物中（甲基）丙烯酸的产率为20摩尔%或更高。
• METHOD FOR PRODUCING ACROLEIN AND ACRYLIC ACID WITH A FIXED-BED MULTITUBULAR REACTOR
  申请人：Nippon Shokubai Co., Ltd.

  公开号：US20150045581A1

  公开（公告）日：2015-02-12

  This invention provides a method for producing acrolein and/or acrylic acid by catalytic gas-phase oxidation, which method makes it possible to carry out a continuous operation steadily for a long period of time while a high yield is maintained. This method is characterized by comprising filling each of reaction tubes of a fixed-bed multitubular reactor with at least two species of catalysts each of which essentially comprises, as catalytically active components, oxide of molybdenum, oxide of bismuth and oxide of iron and/or composite oxide of at least two of said elements, said at least two species of catalysts being different in the ratio of D1/D2, D1 denoting the proportion of the total pore volume of pores whose pore diameter falls within the range of at least 0.03 μm and less than 0.3 μm to the total pore volume of the whole pores, and D2 denoting the proportion of the total pore volume of pores whose pore diameter falls within the range of at least 0.3 μm and at most 3 μm to the total pore volume of the whole pores, in such a manner that at least two reaction zones are formed axially in each of the reaction tubes.

  这项发明提供了一种通过催化气相氧化来生产丙烯醛和/或丙烯酸的方法，该方法使得在保持高产率的同时能够稳定地进行长时间连续操作。 该方法的特点在于，将固定床多管反应器的每个反应管填充至少两种催化剂，每种催化剂基本上包括钼氧化物、铋氧化物和铁氧化物和/或至少两种所述元素的复合氧化物作为催化活性组分，这至少两种催化剂在D1/D2比率上不同，其中D1表示孔径在至少0.03μm至小于0.3μm范围内的孔的总孔体积与整个孔的总孔体积之比，D2表示孔径在至少0.3μm至最多3μm范围内的孔的总孔体积与整个孔的总孔体积之比，以至少形成两个反应区域轴向地在每个反应管内。
• Wirelike dinuclear ruthenium(II)polyterpyridine complexes based on D–P–A architecture: Experimental and theoretical investigation
  作者：Pallavi Singh、Prem Jyoti Singh Rana、Prasenjit Kar

  DOI：10.1016/j.jphotochem.2017.03.009

  日期：2017.5

  prolonged excited state, efficient for interfacial electron injection and low electron-hole recombination (LUMO → HOMO of complex) we have synthesized a heteroleptic complexes 1 and 2 based on D–P–A architecture (where P = Photosensitizer, A = Acceptor and D = Donor). The complexes 1 and 2 show the average excited state lifetimes (τavg) of 25 ns and 12.67 ns respectively compared to 0.25 ns for [Ru(tpy)2]2PF6

  为了实现延长激发态，有效进行界面电子注入和低电子-空穴复合（配合物的LUMO→HOMO）的目标，我们基于D–P–A结构（其中P =光敏剂， A =受主，D =供体）。配合物1和2示出的平均激发态寿命（τ平均为25 ns和12.67纳秒）分别比0.25纳秒为的[Ru（TPY）2 ] 2PF 6。的τ平均这样的命令是足以进行的界面的电子转移到TiO 2的导带2和激发态的氧化还原化学。电化学研究显示出氧化电位（E ox）相对于SCE而言为1.23 V和1.27 V的）以及相关的激发态氧化还原电势（ËØX*=-0.95V 和-0.85 V和 Ë[RËd*=1.0V对于复合物1和2分别为0.88 V和0.88 V）有证据表明在1 MLCT激发态下还原剂和氧化剂的行为更强。随后的TiO 2纳米晶体的界面研究与配合物的LUMO能级（配合物1和2的LUMO能级分别高于-3.22 eV和3.16 eV）与从配合物的LUMO到TiO
• Ruthenium-Decorated Lipid Vesicles: Light-Induced Release of [Ru(terpy)(bpy)(OH₂)]²⁺ and Thermal Back Coordination
  作者：Sylvestre Bonnet、Bart Limburg、Johannes D. Meeldijk、Robertus J. M. Klein Gebbink、J. Antoinette Killian

  DOI：10.1021/ja105025m

  日期：2011.1.19

  bilayers. In this work, a thioether-cholestanol hybrid ligand (4) was synthesized, which coordinates to ruthenium(II) via its sulfur atom and intercalates into lipid bilayers via its apolar tail. By mixing its ruthenium complex [Ru(terpy)(bpy)(4)](2+) (terpy = 2,2';6',2''-terpyridine; bpy = 2,2'-bipyridine) with either the negatively charged lipid dimyristoylphosphatidylglycerol (DMPG) or with the zwitterionic

  静电力在大型过渡金属络合物和脂质双层之间的相互作用中起着重要作用。在这项工作中，合成了硫醚-胆甾醇杂化配体 (4)，它通过其硫原子与钌 (II) 配位，并通过其非极性尾部嵌入脂质双层。通过将其钌络合物 [Ru(terpy)(bpy)(4)](2+) (terpy = 2,2';6',2''-terpyridine; bpy = 2,2'-bipyridine) 与带负电荷的脂质二肉豆蔻酰磷脂酰甘油 (DMPG) 或两性离子脂质二肉豆蔻酰磷脂酰胆碱 (DMPC)，形成用钌多吡啶复合物装饰的大单层囊泡。在可见光照射下，钌-硫配位键被选择性破坏，将钌片段释放为游离水络合物 [Ru(terpy)(bpy)(OH(2))](2+)。在蓝光照射 (452 nm) 下, DMPG 囊泡的光化学量子产率为 0.0074(8), DMPC 囊泡 (25°C) 为 0.0073(8), 这与类似的均质系统没有显着差异。动态光散射和低温
• Ambient Reductive Amination of Levulinic Acid to Pyrrolidones over Pt Nanocatalysts on Porous TiO₂ Nanosheets
  作者：Chao Xie、Jinliang Song、Haoran Wu、Yue Hu、Huizhen Liu、Zhanrong Zhang、Pei Zhang、Bingfeng Chen、Buxing Han

  DOI：10.1021/jacs.8b13024

  日期：2019.3.6

  Construction of N-substituted pyrrolidones from biomass-derived levulinic acid (LA) via reductive amination is a highly attractive route for biomass valorization. However, realizing this transformation using H2 as the hydrogen source under mild conditions is still very challenging. Herein, we designed porous TiO2 nanosheets-supported Pt nanoparticles (Pt/P-TiO2) as the heterogeneous catalyst. The prepared Pt/P-TiO2

  通过还原胺化从生物质衍生的乙酰丙酸 (LA) 构建 N 取代的吡咯烷酮是一种极具吸引力的生物质价值化途径。然而，在温和条件下使用 H2 作为氢源实现这种转化仍然非常具有挑战性。在此，我们设计了多孔 TiO2 纳米片负载的 Pt 纳米粒子（Pt/P-TiO2）作为多相催化剂。制备的 Pt/P-TiO2 在环境温度和 H2 压力下对 LA 的还原胺化非常有效，以生产各种 N-取代的吡咯烷酮（34 个实例）。同时，Pt/P-TiO2对乙酰丙酸酯、4-乙酰丁酸、2-乙酰苯甲酸和2-羧基苯甲醛的还原胺化显示出良好的适用性。