N-亚硝基假木贼碱(NAB) | 1133-64-8

• 物质功能分类: 分析化学 - 标准品 - 标准物质
• 分子结构分类: 有机化合物 - 生物碱及其衍生物
• 中文名称: N-亚硝基假木贼碱(NAB)
• 中文别名: N-亚硝基哌嗪并吡啶
• 英文名称: N'-Nitrosoanabasine
• 英文别名: N-nitrosoanabasine；N-nitrosoanatabine；NAB；NAT；(S)-1-Nitroso-1,2,3,4,5,6-hexahydro-[2,3']bipyridyl；3-[(2S)-1-nitrosopiperidin-2-yl]pyridine
• CAS: 1133-64-8
• 化学式: C₁₀H₁₃N₃O
• 分子量: 191.233
• InChiKey: BXYPVKMROLGXJI-JTQLQIEISA-N

物化性质

• 沸点：
  326.98°C (rough estimate)
• 密度：
  1.1311 (rough estimate)
• 闪点：
  9℃
• 溶解度：
  氯仿（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  45.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  F,T
• 安全说明：
  S16,S36/37,S45,S7
• 危险类别码：
  R11,R23/24/25,R39/23/24/25
• WGK Germany：
  1
• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  cobalt(II) tetramethylhematoporphyrin 、 N-亚硝基假木贼碱(NAB) 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  The interaction of a cobalt porphyrin with cancer-associated nitrosamines

  摘要：

  A cobalt porphyrin (CY-B) was presented, and its interaction with tobacco-specific nitrosamines (TSNAs) was investigated by UV-Vis spectroscopy and high-resolution mass spectrometry. The results revealed that the stoichiometry of the host-guest interaction was 1:2 and that the binding constant between CY-B and TSNAs was within the range of 0.78×10(8)-7.83×10(8)M(-2). The coordination strength between CY-B and TSNAs decreased in the sequence of NNN>NAB>NAT>NNK based on the binding constant. The interaction mechanism of CY-B with TSNAs involved a coordination interaction, and the π-π interaction between the porphyrin macrocycle and the aromatic frame of the TSNAs pyridines may also have been a driving force. The measured thermodynamic properties demonstrated that the reaction of CY-B with TSNAs was spontaneous and that the driving force for the interaction was a change in enthalpy. The reaction was exothermic, and an increasing temperature inhibited the interaction. The IR spectrum of the complex revealed that the NNO group of TSNAs and the metal cobalt of CY-B formed the six-coordinate complex.

  DOI：

  10.1016/j.bioorg.2014.07.007
• 作为产物：
  描述：

  新烟碱 在 盐酸 、 potassium nitrite 作用下， 生成 N-亚硝基假木贼碱(NAB)
  参考文献：
  名称：

  Chmura, Zhurnal Prikladnoi Khimii, 1938, vol. 11, p. 105,107

  摘要：

  DOI：

文献信息

• Orechoff; Menschikoff, Chemische Berichte, 1931, vol. 64, p. 266,273
  作者：Orechoff、Menschikoff

  DOI：——

  日期：——
• The interaction of a cobalt porphyrin with cancer-associated nitrosamines
  作者：Feiyan Tao、Ya Dai、Changguo Wang、Guanglin Feng、Dongliang Li、Kuoyan Ma、Lijun Zhu、Lanlan Tan、Xiaoqi Yu

  DOI：10.1016/j.bioorg.2014.07.007

  日期：2014.10

  A cobalt porphyrin (CY-B) was presented, and its interaction with tobacco-specific nitrosamines (TSNAs) was investigated by UV-Vis spectroscopy and high-resolution mass spectrometry. The results revealed that the stoichiometry of the host-guest interaction was 1:2 and that the binding constant between CY-B and TSNAs was within the range of 0.78×10(8)-7.83×10(8)M(-2). The coordination strength between CY-B and TSNAs decreased in the sequence of NNN>NAB>NAT>NNK based on the binding constant. The interaction mechanism of CY-B with TSNAs involved a coordination interaction, and the π-π interaction between the porphyrin macrocycle and the aromatic frame of the TSNAs pyridines may also have been a driving force. The measured thermodynamic properties demonstrated that the reaction of CY-B with TSNAs was spontaneous and that the driving force for the interaction was a change in enthalpy. The reaction was exothermic, and an increasing temperature inhibited the interaction. The IR spectrum of the complex revealed that the NNO group of TSNAs and the metal cobalt of CY-B formed the six-coordinate complex.
• Chmura, Zhurnal Prikladnoi Khimii, 1938, vol. 11, p. 105,107
  作者：Chmura

  DOI：——

  日期：——