487-19-4

• 常用中文名：二烯烟碱
• 常用英文名：3-(1-Methyl-1H-pyrrol-2-yl)pyridine
• CAS号：487-19-4
• 分子式：C₁₀H₁₀N₂
• 分子量：158.200
• 相关类别： 研究领域 神经疾病
• 发布时间：2018-03-28 08:00:00
• 更新时间：2026-07-01 21:14:10
• β-烟酸是尼古丁的代谢产物。β-烟酸是从烟草植株的叶子和香烟烟雾冷凝液中分离出来的一种次要烟草生物碱[1]。

名称

• 中文名: 二烯烟碱
• 英文名: β-Nicotyrine
• 中文别名: 烟碱相关化合物B; 酒石酸烟碱杂质B; 尼古丁香糖杂质B; 尼可他因; β-烟碱; 尼古丁杂质B; 尼古丁杂质B(Β-烟碱); Β-烟碱烯; 烟碱杂质2; 尼古丁杂质2 (尼古丁杂质B)(二烯尼古丁); Β二烯烟碱; BATA-碱二烯; Β-二烯烟碱; 3-(1-甲基-1H-吡咯-2-基)吡啶; 尼古丁相关化合物B; 烟碱杂质B; 化合物:β-Nicotyrine; 二烯烟碱,尼可他因; 烟碱杂质2 (烟碱杂质B)(二烯烟碱); 化合物：β-Nicotyrine; 尼可他因beta-Nicotyrine; Α-去氫菸鹼; 3-(1-甲-2-吡咯)吡啶; 2-(1-甲-2-吡咯)吡啶; 3-(1-甲基吡咯-2-基)吡啶; 3-(1-甲基-1H-吡咯-2-基)吡
• 英文别名: Cinnamyl Chloride Impurity 11; B-NICOTYRINE; 3-(1-Methyl-1H-pyrrol-2-yl)pyridine (beta-Nicotyrine); β-Nicotyrine(solution in ethanol); Pyridine, 3-(1-methyl-1H-pyrrol-2-yl); 3-(1-methyl-1H-pyrrol-2-yl)pyridine (β-nicotyrine); 3-(1-methyl-2-pyrrolyl)pyridine; 3-(1-METHYL-1H-PYRROL-2-YL)PYRIDINE; Nicotine Impurity B; NICOTYRINE; 1-Methyl-2-(3-pyridinyl)-1H-pyrrole; alpha-nicotyrine; 3-(1-methyl-1h-pyrrol-2-yl)-pyridin; 1-methyl-2-(3-pyridyl)pyrrole; 3-(1-methyl-2-pyrrolyl)-pyridin; Nicotine Impurity B (beta-Nicotyrine); BETA-NITROTYRINE; Nicotine Related Compound B; Nicotine Impurity B/ Nicotine Related Compound B (Nicotyrine); 3-(1-methylpyrrol-2-yl)pyridine; (3-METHYLPYRROL-2-YL)-PYRIDINE; β-Nicotyrine,Inhibitor,tobacco alkaloid,betaNicotyrine,beta Nicotyrine,inhibit,Microwave irradiation,Nicotiana tabacum,Dehydrogenation,Nicotine metabolite,Drug Metabolite; 3,2’-nicotyrine; Nicotine Related Compound B (20 mg); BETA-NICOTYRINE

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 282.8±15.0 °C at 760 mmHg
• 分子式: C₁₀H₁₀N₂
• 分子量: 158.200
• 闪点: 124.8±20.4 °C
• 精确质量: 158.084396
• PSA: 17.82000
• LogP: 1.80
• 蒸汽压: 0.0±0.6 mmHg at 25°C
• 折射率: 1.581
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.3

  2.氢键供体数量:0

  3.氢键受体数量:1

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积:17.8

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:147

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

生物活性

• 描述: β-烟酸是尼古丁的代谢产物。β-烟酸是从烟草植株的叶子和香烟烟雾冷凝液中分离出来的一种次要烟草生物碱[1]。
• 相关类别:
  研究领域 >> 神经疾病
• 参考文献:

  [1]. Xiaochen Wei, et al. An Improved Synthesis of β-Nicotyrine from the Dehydrogenation of Nicotine: Comparison of Conventional and Microwave-Assisted Reactions. Synthetic Communications. 2003. Volume 33, Issue 19.

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : UT6130000 CHEMICAL NAME : Pyridine, 3-(1-methyl-2-pyrrolyl)- CAS REGISTRY NUMBER : 487-19-4 BEILSTEIN REFERENCE NO. : 0121347 LAST UPDATED : 199612 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C10-H10-N2 MOLECULAR WEIGHT : 158.22 WISWESSER LINE NOTATION : T6NJ C- BT5NJ A1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 750 mg/kg TOXIC EFFECTS : Behavioral - muscle weakness Lungs, Thorax, or Respiration - respiratory depression REFERENCE : USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4065561 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 575 mg/kg TOXIC EFFECTS : Behavioral - altered sleep time (including change in righting reflex) Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness REFERENCE : USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4065561 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 191 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 65,366,1982

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