4-(1-甲基-1,2,3,6-四氢吡啶-4-基)苯酚盐酸盐 | 5233-54-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 4-(1-甲基-1,2,3,6-四氢吡啶-4-基)苯酚盐酸盐
• 中文别名: 吡啶,1,2,3,6-四氢-1-甲基-4-(4-羟苯基)-；苯酚,对-(1,2,3,6-四氢-1-甲基-4-吡啶基)-；4-(1-甲基-3,6-二氢-2H-吡啶-4-基)苯酚
• 英文名称: 4-(1-Methyl-1,2,3,6-tetrahydro-[4]pyridyl)-phenol
• 英文别名: Phenol, p-(1,2,3,6-tetrahydro-1-methyl-4-pyridyl)-；4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenol
• CAS: 5233-54-5
• 化学式: C₁₂H₁₅NO
• mdl: MFCD07658240
• 分子量: 189.257
• InChiKey: GIGCUVKCMPXMAZ-UHFFFAOYSA-N

物化性质

• 熔点：
  206-207 °C
• 沸点：
  324.6±42.0 °C(Predicted)
• 密度：
  1.104±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  23.5
• 氢给体数：
  1
• 氢受体数：
  2

ADMET

代谢

P-羟基-MPTP是1-甲基-4-苯基-1,2,3,6-四氢吡啶的人类已知代谢物。

P-hydroxy-MPTP is a known human metabolite of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine.

来源:NORMAN Suspect List Exchange

反应信息

• 作为反应物：
  描述：

  4-(1-甲基-1,2,3,6-四氢吡啶-4-基)苯酚盐酸盐 在 甲醇 、 镍 作用下， 生成 4-(1-methylpiperidin-4-yl)phenol
  参考文献：
  名称：

  Piperidine Derivatives. XXVII. The Condensation of 4-Piperidones and Piperidinols with Phenols

  摘要：

  DOI：

  10.1021/ja01615a054
• 作为产物：
  描述：

  4-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]phenyl]-1-methyl-4-piperidinol 在 盐酸 作用下， 以 溶剂黄146 为溶剂， 生成 4-(1-甲基-1,2,3,6-四氢吡啶-4-基)苯酚盐酸盐
  参考文献：
  名称：

  Assessment of Structural Requirements for the Monoamine Oxidase-B-Catalyzed Oxidation of 1,4-Disubstituted-1,2,3,6-tetrahydropyridine Derivatives Related to the Neurotoxin 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine

  摘要：

  The monoamine oxidase B (MAO-B) substrate properties and distance measurements along the N-1-C-4 axis of 38 1,4-disubstituted-1,2,3,6-tetrahydropyridine derivatives, including seven newly synthesized MPTP analogs, were used to define the maximum size that can be accommodated by the MAO-B active site. Only those compounds measuring less than 12 Angstrom displayed significant MAO-B substrate properties. The behavior of various 4-substituted-1-cyclopropyltetrahydropyl tetrahydropyridine analogs also is discussed in terms of this N-1-C-4 distance parameter in an effort to understand factors which contribute to their substrate vs inactivator properties. We conclude that this distance parameter will predict the majority of substrates vs nonsubstrates with this class of compound.

  DOI：

  10.1021/jm9603882

文献信息

• BROSSI, A.;GESSNER, W.;RONG-SEN, SHEN;ABELL, C. W., SYMP. CHEM. HETEROCYCL. COMPOUNDS (8TH) AND NUCL. ACID. COMPONENTS (6TH) +
  作者：BROSSI, A.、GESSNER, W.、RONG-SEN, SHEN、ABELL, C. W.

  DOI：——

  日期：——
• US5502050A
  申请人：——

  公开号：US5502050A

  公开（公告）日：1996-03-26
• US5874433A
  申请人：——

  公开号：US5874433A

  公开（公告）日：1999-02-23
• US7425563B2
  申请人：——

  公开号：US7425563B2

  公开（公告）日：2008-09-16
• Assessment of Structural Requirements for the Monoamine Oxidase-B-Catalyzed Oxidation of 1,4-Disubstituted-1,2,3,6-tetrahydropyridine Derivatives Related to the Neurotoxin 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
  作者：Stéphane Mabic、Neal Castagnoli

  DOI：10.1021/jm9603882

  日期：1996.1.1

  The monoamine oxidase B (MAO-B) substrate properties and distance measurements along the N-1-C-4 axis of 38 1,4-disubstituted-1,2,3,6-tetrahydropyridine derivatives, including seven newly synthesized MPTP analogs, were used to define the maximum size that can be accommodated by the MAO-B active site. Only those compounds measuring less than 12 Angstrom displayed significant MAO-B substrate properties. The behavior of various 4-substituted-1-cyclopropyltetrahydropyl tetrahydropyridine analogs also is discussed in terms of this N-1-C-4 distance parameter in an effort to understand factors which contribute to their substrate vs inactivator properties. We conclude that this distance parameter will predict the majority of substrates vs nonsubstrates with this class of compound.