2-deutero-1-methoxypropan-2-ol

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-deutero-1-methoxypropan-2-ol
• 英文别名: 2-Deuterio-1-methoxypropan-2-ol；2-deuterio-1-methoxypropan-2-ol
• 化学式: C₄H₁₀O₂
• 分子量: 91.1143
• InChiKey: ARXJGSRGQADJSQ-QYKNYGDISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  6
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  对甲苯磺酰氯 、 2-deutero-1-methoxypropan-2-ol 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 48.17h， 生成 2-deutero-1-methoxypropan-2-yl 4-methylbenzenesulfonate
  参考文献：
  名称：

  [EN] PYRIDINE BIARYL AMINE COMPOUNDS AND THEIR USES
  [FR] COMPOSÉS DE PYRIDINE BIARYLAMINE ET UTILISATION DE CEUX-CI

  摘要：

  本发明提供了一种化合物，其化学式为（I）：及其药学上可接受的盐、对映体、立体异构体、转型异构体、互变异构体或消旋体。这些化合物抑制CDK9的活性，因此可用作药物。还提供了使用化合物I的及其异构体治疗由CDK9介导的疾病或症状的方法，以及包含这些化合物的药物组合物。

  公开号：

  WO2012101066A1
• 作为产物：
  描述：

  1-甲氧基-2-丙酮 在 lithium aluminium deuteride 作用下， 以 乙醚 为溶剂， 生成 2-deutero-1-methoxypropan-2-ol
  参考文献：
  名称：

  Neutral counterparts of the C2H7O+ isomers

  摘要：

  AbstractThe neutral counterparts of the C2H7O+ isomers CH3O+ (H)CH3, CH3CH2OH2+ and \documentclass{article}\pagestyle{empty}\begin{document}$ {\rm C}_2 \,{\rm H}_4 \,\, \cdot \cdot \cdot \mathop {\rm H}\limits^ + \, \cdot \cdot \cdot {\rm OH}_2 $\end{document} were studied by neutralization‐reionization mass spectrometry. Protonated dimethyl ether and its —O(D)+ analogue were produced by protonation (deuteration) of dimethyl ether and also generated as a fragment ion from (labeled) ionized CH3OCH2CH(OH)CH3 by loss of CH3CO⋅. It was observed that the dissociation characteristics of the ions and the stability of their neutral counterpart depended on the internal energy of the protonated ether ions. Stable neutral CH3Ȯ(H)CH3 was only produced from energy‐rich ions. The classical protonated ethanol ion CH3CH2OH2+ (a) was produced at threshold by the loss of CH3CO⋅. from ionized butane‐2,3‐diol. Mixtures of a with the non‐classical ion \documentclass{article}\pagestyle{empty}\begin{document}$ {\rm C}_2 \,{\rm H}_4 \,\, \cdot \cdot \cdot \mathop {\rm H}\limits^ + \, \cdot \cdot \cdot {\rm OH}_2 $\end{document} (b) were produced by reaction of C2H5+ ions with H2O. As for the protonated ether, only high‐energy a and/or b ions yielded stable hypervalent radicals. It is suggested that the stable C2H7⋅O radicals are Rydberg states.

  DOI：

  10.1002/oms.1210290103

文献信息

• [EN] 3-(AMINOARYL)-PYRIDINE COMPOUNDS<br/>[FR] COMPOSÉS 3-(AMINOARYL)-PYRIDINE
  申请人：NOVARTIS AG

  公开号：WO2012066070A1

  公开（公告）日：2012-05-24

  The present invention provides a compound of formula (I): and pharmaceutically acceptable salts, enantiomers, stereoisomers, rotamers, tautomers, diastereomers, or racemates thereof. Also provided are pharmaceutical compositions containing these compounds and methods of treating a disease or condition mediated by CDK9 using these compounds and compositions.

  本发明提供了一种化合物，其化学式为（I）：以及药学上可接受的盐、对映体、立体异构体、转型异构体、互变异构体、二对映异构体或外消旋体。还提供了含有这些化合物的药物组合物，以及使用这些化合物和组合物治疗通过CDK9介导的疾病或症状的方法。
• [EN] PYRIDINE BIARYL AMINE COMPOUNDS AND THEIR USES<br/>[FR] COMPOSÉS DE PYRIDINE BIARYLAMINE ET UTILISATION DE CEUX-CI
  申请人：NOVARTIS AG

  公开号：WO2012101066A1

  公开（公告）日：2012-08-02

  The present invention provides a compound of formula (I): and pharmaceutically acceptable salts, enantiomers, stereoisomers, rotamers, tautomers, diastereomers, or racemates thereof. These compounds inhibit the activity of CDK9 and are thus useful as pharmaceuticals. Also provided are methods of treating a disease or condition mediated by CDK9 using the compounds of Formula I and isomers thereof, and pharmaceutical compositions comprising such compounds.

  本发明提供了一种化合物，其化学式为（I）：及其药学上可接受的盐、对映体、立体异构体、转型异构体、互变异构体或消旋体。这些化合物抑制CDK9的活性，因此可用作药物。还提供了使用化合物I的及其异构体治疗由CDK9介导的疾病或症状的方法，以及包含这些化合物的药物组合物。
• [EN] PYRIMIDINE BIARYL AMINE COMPOUNDS AND THEIR USE AS CDK9 INHIBITORS<br/>[FR] COMPOSÉS DE PYRIMIDINE BIARYLAMINE ET LEURS UTILISATIONS
  申请人：NOVARTIS AG

  公开号：WO2012101065A3

  公开（公告）日：2013-01-10
• [EN] PHENYL-HETEROARYL AMINE COMPOUNDS AND THEIR USES<br/>[FR] COMPOSÉS PHÉNYL-HÉTÉROARYL AMINE ET LEURS UTILISATIONS
  申请人：NOVARTIS AG

  公开号：WO2012066065A1

  公开（公告）日：2012-05-24

  The present invention provides a compound of formula (I): and pharmaceutically acceptable salts, enantiomers, stereoisomers, rotamers, tautomers, diastereomers, or racemates thereof. Also provided are methods of treating a disease or condition mediated by CDK9 using the compounds of Formula I, and pharmaceutical compositions comprising such compounds.

  本发明提供了一种化合物，其化学式为（I）：及其药用可接受的盐、对映体、立体异构体、转型异构体、互变异构体、二对映异构体或混合物。还提供了使用化合物I的方法来治疗由CDK9介导的疾病或症状，以及包含这些化合物的药物组合物。
• Neutral counterparts of the C2H7O+ isomers
  作者：M. Sirois、M. George、J. L. Holmes

  DOI：10.1002/oms.1210290103

  日期：1994.1

  AbstractThe neutral counterparts of the C2H7O+ isomers CH3O+ (H)CH3, CH3CH2OH2+ and \documentclassarticle}\pagestyleempty}\begindocument}$ \rm C}_2 \,\rm H}_4 \,\, \cdot \cdot \cdot \mathop \rm H}\limits^ + \, \cdot \cdot \cdot \rm OH}_2 $\enddocument} were studied by neutralization‐reionization mass spectrometry. Protonated dimethyl ether and its —O(D)+ analogue were produced by protonation (deuteration) of dimethyl ether and also generated as a fragment ion from (labeled) ionized CH3OCH2CH(OH)CH3 by loss of CH3CO⋅. It was observed that the dissociation characteristics of the ions and the stability of their neutral counterpart depended on the internal energy of the protonated ether ions. Stable neutral CH3Ȯ(H)CH3 was only produced from energy‐rich ions. The classical protonated ethanol ion CH3CH2OH2+ (a) was produced at threshold by the loss of CH3CO⋅. from ionized butane‐2,3‐diol. Mixtures of a with the non‐classical ion \documentclassarticle}\pagestyleempty}\begindocument}$ \rm C}_2 \,\rm H}_4 \,\, \cdot \cdot \cdot \mathop \rm H}\limits^ + \, \cdot \cdot \cdot \rm OH}_2 $\enddocument} (b) were produced by reaction of C2H5+ ions with H2O. As for the protonated ether, only high‐energy a and/or b ions yielded stable hypervalent radicals. It is suggested that the stable C2H7⋅O radicals are Rydberg states.