2,3,4,5-tetradeuterio-6-methyl-phenol | 3646-99-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2,3,4,5-tetradeuterio-6-methyl-phenol
• 英文别名: o-Cres-3,4,5,6-d4-ol；2,3,4,5-tetradeuterio-6-methylphenol
• CAS: 3646-99-9
• 化学式: C₇H₈O
• 分子量: 112.108
• InChiKey: QWVGKYWNOKOFNN-QFFDRWTDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  甲苯-2,3,4,5,6-d5 以67.9%的产率得到苄醇-2,3,4,5,6-D5
  参考文献：
  名称：

  Active site dynamics of toluene hydroxylation by cytochrome P-450

  摘要：

  DOI：

  10.1021/jo00300a010

文献信息

• Novel aryloxyphenyl-propanamines
  申请人：Tung Roger

  公开号：US20070032555A1

  公开（公告）日：2007-02-08

  The present invention relates to a non-radioactive, heavy-atom isotopologue of Compound 1 containing one or more deuterium in place of a hydrogen covalently bound to carbon. The Compound 1 isotopologues of the invention are inhibitors of norepinephrine uptake and possess unique biopharmaceutical and pharmacokinetic properties compared to the corresponding non-isotope containing compounds. They may also be used to accurately determine the concentration of Compound 1 in biological fluids. The invention further provides compositions comprising these heavy-atom Compound 1 isotopologue and methods of treating diseases and conditions linked to reduced neurotransmission of norepinephrine.
• Pyrimidinedione derivatives
  申请人：Harbeson Scott L.

  公开号：US20090137457A1

  公开（公告）日：2009-05-28

  This invention relates to novel compounds that are pyrimidinedione derivatives and pharmaceutically acceptable salts thereof. More specifically, this invention relates to novel pyrimidinedione derivatives that are derivatives of alogliptin. This invention also provides compositions comprising one or more compounds of this invention and a carrier, and the use of the disclosed compound and compositions in methods of treating diseases and conditions that are beneficially treated by administering a dipeptidyl peptidase IV (DPP4) inhibitor.
• [EN] NOVEL ARYLOXYPHENYLPROPANAMINES<br/>[FR] NOUVEAUX ARYLOXYPHENYLPROPANAMINES
  申请人：CONCERT PHARMACEUTICALS INC

  公开号：WO2007005643A2

  公开（公告）日：2007-01-11

  [EN] The present invention relates to a non-radioactive, heavy-atom isotopologue of Compound 1 containing one or more deuterium in place of a hydrogen covalently bound to carbon. The Compound 1 isotopologues of the invention are inhibitors of norepinephrine uptake and possess unique biopharmaceutical and pharmacokinetic properties compared to the corresponding non-isotope containing compounds. They may also be used to accurately determine the concentration of Compound 1 in biological fluids. The invention further provides compositions comprising these heavy-atom Compound 1 isotopologue and methods of treating diseases and conditions linked to reduced neurotransmission of norepinephrine.
  [FR] La présente invention concerne un isotopologue à atomes lourds, non radioactif du composé 1 contenant au moins un deutérium à la place d'un hydrogène lié de manière covalente à un carbone. Les isotopologues du composé 1 de ladite invention constituent des inhibiteurs de recaptage de la norépinéphrine et possèdent des propriétés biopharmaceutiques et pharmacocinétiques uniques en comparaison avec les composés associés ne contenant pas d'isotopes. Ils peuvent, également, être utilisés pour déterminer avec précision la concentration du composé 1 dans des fluides biologiques. Ladite invention a aussi pour objet des compositions contenant ces isotopologues du composé 1 à atomes lourds et des méthodes de traitement de maladies et de troubles liés à la neurotransmission réduite de la norépinéphrine.
• Active site dynamics of toluene hydroxylation by cytochrome P-450
  作者：Robert P. Hanzlik、Kah Hiing John Ling

  DOI：10.1021/jo00300a010

  日期：1990.6