Methyl 2-methoxy-5-cyano-4-iso-propylbenzoate | 213598-21-1

• 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: Methyl 2-methoxy-5-cyano-4-iso-propylbenzoate
• 英文别名: methyl 5-cyano-2-methoxy-4-propan-2-ylbenzoate
• CAS: 213598-21-1
• 化学式: C₁₃H₁₅NO₃
• 分子量: 233.267
• InChiKey: JQJJGBDRZOUEAL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  59.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  Methyl-5-bromo-4-iso-propyl-2-methoxy benzoate 以 N-甲基吡咯烷酮 为溶剂， 生成 Methyl 2-methoxy-5-cyano-4-iso-propylbenzoate
  参考文献：
  名称：

  Substituted isoquinoline derivatives and their use as anticonvulsivants

  摘要：

  这项发明涉及新型的取代异喹啉衍生物及其作为抗癫痫药物的用途。

  公开号：

  US06492378B1

文献信息

• Tetrahydronaphthyridinyl-carboxamides having anti-convulsant activity
  申请人：SmithKline Beecham p.l.c.

  公开号：US06410555B1

  公开（公告）日：2002-06-25

  Compounds of formula (I) and pharmaceutically acceptable salts and solvates: where R1 is hydrogen, C1-6alkyl (optionally substituted by hydroxy or C1-4alkoxy), phenyl-C1-4alkyl-, C1-6alkenyl, C1-6alkynyl; R2 is hydrogen or, up to three substituents selected from halogen, NO2, CN, N3, CF3O—, CF3S—, CF3SO2—, CF3CO—, C1-6alkyl, C1-6alkenyl, C1-6alkynyl, C1-6perfluoroalkyl, C3-6cycloalkyl, C3-6cycloalkyl-C1-4alkyl-, C1-6alkyl, C1-6alkylCO—, C3-6cycloalkylO—, C3-6cycloalkylCO—, C3-6cycloalkyl-C1-4alkylO—, C3-6cycloalkyl-C1-4alkylCO—, phenyl, phenoxy, benzyloxy, benzoyl, phenyl-C1-4alkyl-, C1-6alkylS—, C1-6alkylSO2—, (C1-4alkyl)2NSO2—, (C1-4alkyl)NHSO2—, (C1-4alkyl)2NCO—, (C1-4alkyl)NHCO— or CONH2; or —NR5R6 where R5 is hydrogen or C1-4alkyl, and R6 is hydrogen, C1-4alkyl, formyl, —CO2C1-4alkyl or —COC1-4alkyl; or two R2 groups together form a carbocyclic ring that is saturated or unsaturated, optionally interrupted by O or NH; R3 groups and R4 groups are each independently hydrogen or C1-6alkyl and/or the two R3 groups and/or the two R4 groups together form a C3-6spiroalkyl group, provided that at least one R3 or R4 group is not hydrogen; and X is selected from hydrogen, halogen, cyano, alkyl and alkoxy, are useful in the treatment and prophylaxis of epilepsy, migraine, and other disorders.

  式(I)的化合物及其药学上可接受的盐和溶剂：其中R1是氢、C1-6烷基（可选择地被羟基或C1-4烷氧基取代）、苯基-C1-4烷基、C1-6烯基、C1-6炔基；R2是氢或来自卤素、NO2、CN、N3、CF3O—、CF3S—、 O2—、CF3CO—、C1-6烷基、C1-6烯基、C1-6炔基、C1-6全氟烷基、C3-6环烷基、C3-6环烷基-C1-4烷基、C1-6烷基、C1-6烷基CO—、C3-6环烷基O—、C3-6环烷基CO—、C3-6环烷基-C1-4烷基O—、C3-6环烷基-C1-4烷基CO—、苯基、苯氧基、苄氧基、苯甲酰基、苯基-C1-4烷基、C1-6烷基S—、C1-6烷基SO2—、（C1-4烷基）2NSO2—、（C1-4烷基）NHSO2—、（C1-4烷基）2NCO—、（C1-4烷基）NHCO—或CONH2中选择一个；或—NR5R6，其中R5是氢或C1-4烷基，R6是氢、C1-4烷基、甲酰基、—CO2C1-4烷基或—COC1-4烷基；或两个R2基一起形成一个饱和或不饱和的碳环，可选择地被O或NH打断；R3基团和R4基团各自独立地是氢或C1-6烷基和/或两个R3基团和/或两个R4基团一起形成一个C3-6螺环烷基，前提是至少一个R3或R4基团不是氢；X从氢、卤素、氰基、烷基和烷氧基中选择，对癫痫、偏头痛和其他疾病的治疗和预防有用。
• Substituted isoquinoline derivatives and their use as anticonvulsants
  申请人：SmithKline Beecham p.l.c.

  公开号：US20010025045A1

  公开（公告）日：2001-09-27

  This invention relates to substituted isoquinoline derivatives and their use as anticonvulsants.

  这项发明涉及替代异喹啉衍生物及其作为抗癫痫药物的用途。
• Novel compounds
  申请人：SmithKline Beecham p.l.c.

  公开号：US20030036551A1

  公开（公告）日：2003-02-20

  1 Compounds of formula (I) wherein Q is a monocyclic or bicyclic aryl or heteroaryl ring; R 1 is hydrogen; R 2 is hydrogen or up to three substituents selected from halogen, NO 2 , CN, N 3 , CF 3 O—, CF 3 S—, CF 3 SO 2 —, CF 3 CO—, C 1-6 alkyl, C 1-6 alkenyl, C 1-6 alkynyl, C 1-6 perfluoroalkyl, C 3-6 cycloalkyl, C 3-6 cycloalkyl-C 1-4 alkyl-, C 1-6 alkylO—C 1-6 alkylCO—, C 3-6 cycloalkylO—, C 3-6 cycloalkylCO—, C 3-6 cycloalkyl-C 1-4 alkylO—, C 3-6 cycloalkyl-C 1-4 alkylCO—, phenyl, phenoxy, benzyloxy, benzoyl, phenyl-C 1-4 alkyl-, C 1-6 alkylS—, C 1-6 alkylSO 2 —, (C 1-4 alkyl) 2 NSO 2 —,(C 1-4 alkyl)NHSO 2 —, (C 1-4 alkyl) 2 NCO—, (C 1-4 alkyl)NCHO—, or CONH 2 , or —NR 3 R 4 where R 3 is hydrogen or C 1-4 alkyl, and R 4 is hydrogen, C 1-4 alkyl, formyl, —CO 2 C 1-4 alkyl, or —COC 1-4 alkyl, or two R 2 groups together form a carbocyclic ring that is saturated or unsaturated and unsubstituted or substituted by —OH or ═O; X is halogen, C 1-6 alkoxy, C 1-6 alkyl, or C 1-6 perfluoroalkyl, and; Y is hydrogen, halogen, C 1-6 alkoxy, C 1-6 alkyl, or C 1-6 perfluoroalkyl; but excluding the compounds N-(5-Iodo-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-azidobenzamide and N-(5-iodo-1,2,3,4-tetrahydroiso-quinolin-7-yl)-5-benzoyl-2-methoxybenzamide; and pharmaceutically acceptable salts or solvates thereof possess anticonvulsant activity and are useful in the treatment of a variety of disorders.

  化合物的公式为（I），其中Q是单环或双环芳基或杂环芳基环；R1为氢；R2为氢或最多三个取自卤素、NO2、CN、N3、CF3O-、CF3S-、 O2-、CF3CO-、C1-6烷基、C1-6烯基、C1-6炔基、C1-6全氟烷基、C3-6环烷基、C3-6环烷基-C1-4烷基-、C1-6烷基O-C1-6烷基CO-、C3-6环烷基O-、C3-6环烷基CO-、C3-6环烷基-C1-4烷基O-、C3-6环烷基-C1-4烷基CO-、苯基、苯氧基、苄氧基、苯甲酰基、苯基-C1-4烷基-、C1-6烷基S-、C1-6烷基SO2-、（C1-4烷基）2NSO2-、（C1-4烷基）NHSO2-、（C1-4烷基）2NCO-、（C1-4烷基）NCHO-或CONH2，或—NR3R4，其中R3为氢或C1-4烷基，R4为氢、C1-4烷基、甲酰基、—CO2C1-4烷基或—COC1-4烷基，或两个R2基组成一个饱和或不饱和的碳环，未取代或被—OH或═O取代；X为卤素、C1-6烷氧基、C1-6烷基或C1-6全氟烷基；Y为氢、卤素、C1-6烷氧基、C1-6烷基或C1-6全氟烷基；但不包括N-(5-碘-1,2,3,4-四氢异喹啉-7-基)-4-叠氮苯甲酰胺和N-(5-碘-1,2,3,4-四氢异喹啉-7-基)-5-苯甲酰基-2-甲氧基苯甲酰胺；其药学上可接受的盐或溶剂化合物具有抗癫痫活性，并可用于治疗多种疾病。
• Compounds
  申请人：Smithkline Beecham p.l.c.

  公开号：US06770657B2

  公开（公告）日：2004-08-03

  The invention relates to novel isoquinolines and their use as anticonvulsant and in the treatment of a variety of disorders.

  该发明涉及新型异喹啉及其作为抗癫痫药物和治疗各种疾病的用途。
• Substituted isoquinoline derivatives and their use as inticonvulsants
  申请人：SmithKline Beecham p.l.c.

  公开号：US06492388B1

  公开（公告）日：2002-12-10

  The invention relates to novel isoquinolines and their use as anticonvulsants and in the treatment of a variety of disorders.

  本发明涉及新型异喹啉及其作为抗癫痫药物和治疗多种疾病的用途。