3-(3-methoxy-4-methyl-phenyl)acrylic acid methyl ester | 940890-71-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 3-(3-methoxy-4-methyl-phenyl)acrylic acid methyl ester
• 英文别名: 3-(3-methoxy-4-methylphenyl)acrylic acid methyl ester；methyl 3-(3-methoxy-4-methylphenyl)prop-2-enoate
• CAS: 940890-71-1
• 化学式: C₁₂H₁₄O₃
• 分子量: 206.241
• InChiKey: RIQKXZJIEJBJNC-UHFFFAOYSA-N

物化性质

• 沸点：
  312.2±27.0 °C(Predicted)
• 密度：
  1.081±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(3-methoxy-4-methyl-phenyl)acrylic acid methyl ester 在 二苯基膦叠氮化物 、 三乙胺 、 sodium hydroxide 作用下， 以 甲苯 为溶剂， 生成 2-(3-Methoxy-4-methyl-phenyl)vinylisocyanate
  参考文献：
  名称：

  Optimisation of 6-substituted isoquinolin-1-amine based ROCK-I inhibitors

  摘要：

  Rho kinase is an important target implicated in a variety of cardiovascular diseases. Herein, we report the optimisation of the fragment derived ATP-competitive ROCK inhibitors 1 and 2 into lead compound 14A. The initial goal of improving ROCK-I potency relative to 1, whilst maintaining a good PK profile, was achieved through removal of the aminoisoquinoline basic centre. Lead 14A was equipotent against both ROCK-I and ROCK-II, showed good in vivo efficacy in the spontaneous hypertensive rat model, and was further optimised to demonstrate the scope for improving selectivity over PKA versus hydroxy Fasudil 3. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.104
• 作为产物：
  描述：

  3-甲氧基-4-甲基苯甲醛 、 甲氧羰基亚甲基三苯基正膦 在 氯化铵 、 乙酸乙酯 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以to give 3-(3-methoxy4-methyl-phenyl)acrylic acid methyl ester (27 g, 0.126 mol)的产率得到3-(3-methoxy-4-methyl-phenyl)acrylic acid methyl ester
  参考文献：
  名称：

  6-substituted isoquinoline derivatives

  摘要：

  本发明涉及一种具有一般式I的6-取代异喹啉衍生物，其中X为O、S或NH；Y为OH或NH2；m为0、1或2；n为0或1；o为0或1；当Y为NH2时，R1为H；当Y为OH时，R1为H、(C1-4)烷基或卤素；R2和R3分别为H、(C1-4)烷基或卤素；R4为H或(C1-6)烷基，可选地取代卤素、(C3-7)环烷基、(C6-10)芳基或由1-3个独立选择的杂原子（O、S和N）组成的饱和的5-或6元杂环环，所述(C6-10)芳基和杂环环可选地取代为(C1-4)烷基、(C1-4)烷氧基或卤素；R5为H或(C1-4)烷基；或其药学上可接受的盐，其中具有X为O、Y为OH、n为0且m+o=2的式I化合物被排除，以及包含它们的制药组合物，以及使用该6-取代异喹啉衍生物制备治疗ROCK-I相关疾病，如青光眼、高血压和动脉硬化的药物的用途。

  公开号：

  US07893088B2

文献信息

• Isoquinoline derivatives
  申请人：Ray Christopher Peter

  公开号：US20070135479A1

  公开（公告）日：2007-06-14

  The invention relates to isoquinoline derivatives having the general Formula I wherein X is O, S or NH; Y is OH or NH 2 ; m is 0, 1 or 2; n is 1 or 2; R 1 is H, when Y is NH 2 ; or R. is H, (C 1-4 )alkyl or halogen, when Y is OH; R 2 and R 3 are independently H, (C 1-4 )alkyl or halogen; R is H or (C 1-6 )alkyl, optionally substituted with OH, (C 1-4 )-alkyloxy, (C 1-4 )alkyloxycarbonyl, (C 3-7 )cycloalkyl, which may optionally comprise a heteroatom selected from O and S, (C 6-10 )aryl, (C 6-10 )aryloxy or a 5- or 6-membered heteroaryl group comprising 1-3 heteroatoms independently selected from O, N and S, each aryl or heteroaryl group being optionally substituted with 1-3 substituents independently selected from (C 1-4 )alkyl, (C 1-4 )alkyloxy, (C 1-4 )alkylsulfonyl and halogen; or a pharmaceutically acceptable salt thereof, to pharmaceutical compositions comprising the same as well as to the use of the isoquinoline derivatives in the treatment of ROCK-I related disorders such as hypertension, atherosclerosis and glaucoma.

  本发明涉及具有通式I的异喹啉衍生物，其中X为O、S或NH；Y为OH或NH2；m为0、1或2；n为1或2；当Y为NH2时，R1为H；或当Y为OH时，R为H、(C1-4)烷基或卤素；R2和R3独立地为H、(C1-4)烷基或卤素；R为H或(C1-6)烷基，可选地取代为OH、(C1-4)烷氧基、(C1-4)烷氧羰基、(C3-7)环烷基，可选地包含从O和S中选择的杂原子，(C6-10)芳基、(C6-10)芳氧基或包含1-3个从O、N和S中独立选择的杂原子的5-或6成员杂芳基，每个芳基或杂芳基可选地取代为1-3个从(C1-4)烷基、(C1-4)烷氧基、(C1-4)烷基磺酰基和卤素中独立选择的取代基；或其药学上可接受的盐，以及包含相同的药物组合物，以及在治疗ROCK-I相关疾病如高血压、动脉粥样硬化和青光眼中使用异喹啉衍生物。
• 6-SUBSTITUTED ISOQUINOLINE DERIVATIVES
  申请人：Ray Peter Christopher

  公开号：US20080045566A1

  公开（公告）日：2008-02-21

  The present invention relates to 6-substituted isoquinoline derivatives having the general Formula I wherein X is O, S or NH; Y is OH or NH 2 ; m is 0, 1 or 2; n is 0 or 1; o is 0 or 1; R 1 is H, when Y is NH 2 ; or R 1 is H, (C 1-4 )alkyl or halogen, when Y is OH; R 2 and R 3 are independently H, (C 1-4 )alkyl or halogen; R 4 is H or (C 1-6 )alkyl, optionally substituted with halogen, (C 3-7 )cycloalkyl, (C 6-10 )aryl or a saturated 5- or 6-membered heterocyclic ring comprising 1-3 heteroatoms independently selected from O, S and N, the (C 6-10 )aryl and heterocyclic ring being optionally substituted with (C 1-4 )alkyl, (C 1-4 )alkyloxy or halogen; R 5 is H or (C 1-4 )alkyl; or a pharmaceutically acceptable salt thereof, with the proviso that the compounds of Formula I wherein X is O, Y is OH , n is 0 and m+o=2 are excluded, to pharmaceutical compositions comprising the same, as well as to the use of said 6-substituted isoquinoline derivatives for the preparation of a medicament for the treatment of ROCK-I related disorders such as glaucoma, hypertension and atherosclerosis.

  本发明涉及具有一般式I的6-取代异喹啉衍生物，其中X为O、S或NH；Y为OH或NH2；m为0、1或2；n为0或1；o为0或1；当Y为NH2时，R1为H；或当Y为OH时，R1为H、(C1-4)烷基或卤素；R2和R3独立地为H、(C1-4)烷基或卤素；R4为H或(C1-6)烷基，可选择地取代卤素、(C3-7)环烷基、(C6-10)芳基或由1-3个杂原子（独立选择自O、S和N）构成的饱和的5-或6-成员杂环，(C6-10)芳基和杂环可选择地取代(C1-4)烷基、(C1-4)烷氧基或卤素；R5为H或(C1-4)烷基；或其药学上可接受的盐，但化合物的一般式I中X为O、Y为OH、n为0且m+o=2的除外，以及包含相同的药物组合物，以及用于制备用于治疗ROCK-I相关疾病如青光眼、高血压和动脉粥样硬化的药物的6-取代异喹啉衍生物的用途。
• WO2007/65916
  申请人：——

  公开号：——

  公开（公告）日：——