3-methoxymethyl-2-nitrotoluene | 507455-94-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-methoxymethyl-2-nitrotoluene
• 英文别名: 1-(Methoxymethyl)-3-methyl-2-nitrobenzene
• CAS: 507455-94-9
• 化学式: C₉H₁₁NO₃
• 分子量: 181.191
• InChiKey: BQIMPVXDQJPIOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  四氢吡咯 、 3-methoxymethyl-2-nitrotoluene 、 N,N-二甲基甲酰胺二甲基缩醛 在 N,N-二甲基甲酰胺 作用下， 反应 1.0h， 以100%的产率得到6-methoxymethyl-2-(2-(pyrrolidin-1-yl)ethenyl)nitrobenzene
  参考文献：
  名称：

  EP1431278

  摘要：

  公开号：
• 作为产物：
  描述：

  3-甲基-2-硝基苄醇 、 硫酸二甲酯 在 sodium hydroxide 、 氨 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 50.0h， 以100%的产率得到3-methoxymethyl-2-nitrotoluene
  参考文献：
  名称：

  EP1431278

  摘要：

  公开号：

文献信息

• Process for producing(2-nitrophenyl)acetonitrile derivative and intermediate therefor
  申请人：——

  公开号：US20040199002A1

  公开（公告）日：2004-10-07

  The present invention lies in a process for producing a compound represented by the following formula [IV], which comprises the following steps (1) to (3), as well as in an intermediate therefor. (1) A step which comprises reacting a compound represented by the following formula [I] with a compound represented by the following formula [VI] or with a mixture of a compound represented by the following formula [VII] and a compound represented by the following formula [VIII] to obtain a compound represented by the following formula [IX], and hydrolyzing the compound represented by the formula [IX] under acidic conditions to obtain a compound represented by the following formula [II]. (2) A step which comprises reacting the compound represented by the formula [II] with hydroxylamine to obtain a compound represented by the following formula [III]. (3) A step which comprises dehydrating the compound represented by the formula [III] to obtain a compound represented by the formula [IV]. 1 (R 1 )(R 2 )N—CH(OR 3 )(OR 4 )   [VI] (CH 3 ) 2 N—CH(OCH 3 ) 2 [VII] (R 1 )(R 2 )NH   [VIII] 2

  本发明涉及一种制备以下化合物的方法，该化合物由以下公式（IV）表示，包括以下步骤（1）至（3），以及其中间体。 （1）一步骤包括将以下公式（I）表示的化合物与以下公式（VI）表示的化合物或以下公式（VII）表示的化合物和以下公式（VIII）表示的化合物的混合物反应，以得到以下公式（IX）表示的化合物，并在酸性条件下水解公式（IX）表示的化合物，以得到以下公式（II）表示的化合物。 （2）一步骤包括将公式（II）表示的化合物与羟胺反应，以得到以下公式（III）表示的化合物。 （3）一步骤包括脱水公式（III）表示的化合物，以得到以下公式（IV）表示的化合物。 1（R1）（R2）N—CH（OR3）（OR4）  [VI]（CH3）2N—CH（OCH3）2  [VII]（R1）（R2）NH  [VIII]
• HETEROBICYCLO-SUBSTITUTED [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINE COMPOUNDS WITH A2A ANTAGONIST PROPERTIES
  申请人：ALI Amjad

  公开号：US20150361098A1

  公开（公告）日：2015-12-17

  Disclosed are compounds of Formula G1 (structurally represented): where “RG3” “Rd1” to “Rd4”, “n”, “m”, “p”, “W”, “X”, “Y”, and “Z” are defined herein which compounds are antagonists of A2A receptor. Disclosed herein also are uses of the compounds described herein as antagonists of the A2a receptor in the potential treatment or prevention of neurological disorders and diseases in which A2A receptors are involved. Disclosed herein also are pharmaceutical compositions comprising these compounds and uses of these pharmaceutical compositions.

  本文披露了G1式化合物（结构式表示）：其中“RG3”、“Rd1”至“Rd4”、“n”、“m”、“p”、“W”、“X”、“Y”和“Z”在此定义，这些化合物是A2A受体的拮抗剂。本文还披露了所述化合物作为A2A受体拮抗剂在潜在的涉及A2A受体的神经系统疾病的治疗或预防中的用途。本文还披露了包含这些化合物的制药组合物和这些制药组合物的用途。
• PROCESS FOR PRODUCING (2-NITROPHENYL)ACETONITRILE DERIVATIVE AND INTERMEDIATE THEREFOR
  申请人：IHARA CHEMICAL INDUSTRY CO., LTD.

  公开号：EP1431278A1

  公开（公告）日：2004-06-23

  The present invention lies in a process for producing a compound represented by the following formula [IV], which comprises the following steps (1) to (3), as well as in an intermediate therefor. (1) A step which comprises reacting a compound represented by the following formula [I] with a compound represented by the following formula [VI] or with a mixture of a compound represented by the following formula [VII] and a compound represented by the following formula [VIII] to obtain a compound represented by the following formula [IX], and hydrolyzing the compound represented by the formula [IX] under acidic conditions to obtain a compound represented by the following formula [II]. (2) A step which comprises reacting the compound represented by the formula [II] with hydroxylamine to obtain a compound represented by the following formula [III]. (3) A step which comprises dehydrating the compound represented by the formula [III] to obtain a compound represented by the formula [IV].

  本发明涉及一种生产下式[IV]所代表的化合物的工艺，该工艺包括以下步骤（1）至（3）以及一种中间体。 (1）步骤包括将下式[I]代表的化合物与下式[VI]代表的化合物或与下式[VII]代表的化合物和下式[VIII]代表的化合物的混合物反应，得到下式[IX]代表的化合物，并在酸性条件下水解下式[IX]代表的化合物，得到下式[II]代表的化合物。 (2) 包括使式[II]代表的化合物与羟胺反应以得到下式[III]代表的化合物的步骤。 (3) 将式[III]代表的化合物脱水，得到式[IV]代表的化合物。
• Heterobicyclo-substituted [1,2,4]triazolo[1,5-c]quinazolin-5-amine compounds with A2A anatagonist properties
  申请人：Merck Sharp & Dohme Corp.

  公开号：US10011615B2

  公开（公告）日：2018-07-03

  Disclosed are compounds of Formula G1: where “RG3”. “Rd1” to “Rd4”, “n”, “m”, “p”, “W”, “X”, “Y”, and “Z” are defined herein, which compounds are antagonists of A2A receptor. Disclosed herein also are uses of the compounds described herein as antagonists of the A2A receptor in the potential treatment or prevention of neurological disorders and diseases in which A2A receptors are involved. Disclosed herein also are pharmaceutical compositions comprising these compounds and uses of these pharmaceutical compositions.

  公开了式 G1 的化合物： 其中 "RG3"Rd1 "至 "Rd4"、"n"、"m"、"p"、"W"、"X"、"Y "和 "Z "在本文中定义，这些化合物是 A2A 受体的拮抗剂。本文还公开了本文所述化合物作为 A2A 受体拮抗剂在潜在治疗或预防涉及 A2A 受体的神经紊乱和疾病中的用途。本文还公开了包含这些化合物的药物组合物以及这些药物组合物的用途。
• US9708347B2
  申请人：——

  公开号：US9708347B2

  公开（公告）日：2017-07-18