potassium,azanylidynemethane | 5297-01-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: potassium,azanylidynemethane
• 英文别名: (15)N-potassium cyanide；[15N]potassium cyanide；potassium [15N]cyanide；potassium 15N-cyanide
• CAS: 5297-01-8
• 化学式: CKN
• 分子量: 66.1093
• InChiKey: YUZRZFQHUCKACF-CGOMOMTCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.36
• 重原子数：
  3.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  1.0

安全信息

• 安全说明：
  S22,S36/37/39,S45
• 危险类别码：
  R26/27/28,R32,R34
• WGK Germany：
  3
• 危险品运输编号：
  UN 1680 6.1/PG 1

反应信息

• 作为反应物：
  描述：

  potassium,azanylidynemethane 在 phosphoric acid 作用下， 以 neat (no solvent) 为溶剂， 生成 Blausaeure
  参考文献：
  名称：

  The geometry and intermolecular binding of HCN…BrC1 probed by rotational spectroscopy

  摘要：

  Ground-state rotational spectra of several isotopomers of a linear complex formed between HCN and BrCl were observed by pulsed-nozzle, F-T microwave spectroscopy and analysed to give the spectroscopic constants B-0, D-J, chi(Br), chi(Cl), and M(bb)(Br). The order HCN...BrCl of the nuclei was established from the changes in the B-0 values on isotopic substitution. The small fractional electronic charge (delta = 0.05) transferred from Br to Cl on complex formation and the intermolecular stretching force constant (k(sigma) approximate to 11 N m(-1)) estimated from the spectroscopic constants indicates a weak interaction of HCN and BrCl, with little perturbation of the charge distribution of BrCl.

  DOI：

  10.1016/0009-2614(95)00534-b

文献信息

• Cyanoketene: the microwave spectrum and structure of an unstable molecule
  作者：M. Hahn、H.-K. Bodenseh、M. Ferner

  DOI：10.1016/j.jms.2003.10.010

  日期：2004.2

  Abstract The unstable molecule cyanoketene has been prepared by pyrolysis in a flow system, and the microwave spectra of five isotopic species, a - and b -type, have been measured in the frequency range from 8 to 40 GHz. Precise rotational constants and centrifugal distortion parameters up to the sixth order were obtained. The molecule has been shown to be planar, and a reliable structure was derived

  摘要 在流动系统中通过热解制备了不稳定分子氰基烯酮，并在 8 至 40 GHz 的频率范围内测量了 a 型和 b 型五种同位素的微波光谱。获得了精确到六阶的旋转常数和离心畸变参数。该分子已被证明是平面的，并推导出了一个可靠的结构。N-四极耦合常数和偶极矩分量也已确定。结果可能是该分子星际光谱的基础。
• A new route to functionalized 3-aminopyridazines by ANRORC type ring transformation of 1,2,4-triazines with carbon nucleophiles
  作者：Andrzej Rykowski、Ewa Wolinska、Henk C. Van Der Plas

  DOI：10.1002/jhet.5570370434

  日期：2000.7

  3-chloro-6-phenyl-1,2,4-triazine 1a with carbon nucleophiles 2ad bearing a cyano substituent at a carbanionic center has been studied. In all reactions the formation of the corresponding 3-aminopyridazines 3ad takes place via ANRORC mechanism involving addition of the nucleophile at position 5 in compound 1a, ring opening with breaking of the N4C5 bond and intramolecular ring closure of the resulting open-chain

  3-氯-6-苯基-1,2,4-三嗪的反应1A与碳亲核试剂2A d轴承在负碳离子中心氰基取代基进行了研究。在所有反应中，相应的3-氨基哒嗪3a d的形成均通过ANRORC机制进行，该机制涉及在化合物1a的5位添加亲核试剂，开环并破坏N 4 C 5键，以及分子内闭环，从而形成链中间体。甲15 Ñ研究用标记的苯基乙腈2A *已经表明，环外氨基的3-氨基-4,6-二苯基的氮原子3a中 最初存在于苯乙腈中。
• Synthesis and mass spectra of labelled 4(5)-nitro-1H-imidazole-5(4)-carbonitriles
  作者：J. Suwi?ski、K. ?wierczek

  DOI：10.1002/jlcr.607

  日期：2002.8

  nucleophilic substitution of 1,4-dinitroimidazole and its 2-methyl derivative with nitrogen-15 or carbon-13 potassium cyanides afforded, respectively, labelled 4(5)-nitro-1H-imidazole-5(4)-carbonitriles. Detailed mass spectra analysis led to the conclusion that during fragmentation in mass spectrometer the labelled atoms are present in all the main fragmentation ions of m/z higher than 42. Copyright © 2002

  1,4-二硝基咪唑及其 2-甲基衍生物与氮 15 或碳 13 氰化钾的电影亲核取代分别得到标记的 4(5)-硝基-1H-咪唑-5(4)-腈。详细的质谱分析得出的结论是，在质谱仪的碎裂过程中，标记的原子存在于 m/z 高于 42 的所有主要碎裂离子中。 版权所有 © 2002 John Wiley & Sons, Ltd。
• Transition State Structure of <i>E. coli t</i>RNA-Specific Adenosine Deaminase
  作者：Minkui Luo、Vern L. Schramm

  DOI：10.1021/ja078008x

  日期：2008.2.1

  rotation occur on the path to the transition state. The late SNAr transition-state established here for E. coli TadA is similar to the late transition state reported for cytidine deaminase. It differs from the early SNAr transition states described recently for the adenosine deaminases from human, bovine, and Plasmodium falciparum sources. The ecTadA transition state structure reveals the detailed architecture

  细菌 tRNA 特异性腺苷脱氨酶 (TadA) 在 tRNA 的摆动位置催化腺苷基本脱氨为肌苷，并且是允许单个 tRNA 物种识别多个密码子所必需的。大肠杆菌 TadA 的过渡态结构通过动力学同位素效应 (KIE) 和量子化学计算进行表征。大肠杆菌 tRNA(Arg2) 的茎环用作最小化的 TadA 底物，其腺苷酸编辑位点同位素标记为 [1'-(3)H]、[5'-(3)H2]、[1 '-(14)C], [6-(13)C], [6-(15)N], [6-(13)C, 6-(15)N] 和 [1-(15)N] . [6-(13)C]-, [6-(15)N]-, [1-(15)N]-, [1'- 的本征 KIE 分别为 1.014、1.022、0.994、1.014 和 0.963 (3)H]-、[5'-(3)H2]-分别标记的底物。KIE 套件与具有完整的亲 S 面羟基攻击和几乎完整的 N1 质子化的晚期
• IR spectra and structure of benzylidenemalononitrile and its cyanide, methoxide and heptylamine adducts: experimental and ab initio studies
  作者：Ivan G. Binev、Yuri I. Binev、Bistra A. Stamboliyska、Ivan N. Juchnovski

  DOI：10.1016/s0022-2860(97)00193-2

  日期：1997.12

  Abstract The potassium cyanide, alkali-metal methoxide and heptylamine adducts of benzylidenemalononitrile were prepared as dimethyl sulphoxide (DMSO) and DMSO- d 6 solutions; their structures were studied by IR spectroscopy and ab initio force field calculations. The cyanide and methoxide adducts have a carbanionic structure, whereas heptylamine forms a zwitterion. The IR spectra of the adducts studied

  摘要 氰化钾、碱金属甲醇盐和苄叉丙二腈的庚胺加合物制备成二甲基亚砜（DMSO）和DMSO-d 6 溶液；通过红外光谱和从头算力场计算研究了它们的结构。氰化物和甲醇盐加合物具有碳负离子结构，而庚胺形成两性离子。所研究的加合物的 IR 光谱的特点是非常强烈的低频 ν CN 带与强烈的 ν CN s – ν CN 分裂。亚苄基丙二腈的结构和力场随着其转化为所研究的加合物而发生的变化是必不可少的，并且遍布整个分子。阴离子电荷主要位于加合物的二氰基甲基化物基团内。