3-(3-methoxyphenyl)-but-2-enoic acid methyl ester | 940890-84-6

• 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-methoxyphenyl)-but-2-enoic acid methyl ester
• 英文别名: methyl 3-(3-methoxyphenyl)but-2-enoate
• CAS: 940890-84-6
• 化学式: C₁₂H₁₄O₃
• 分子量: 206.241
• InChiKey: BXGLCZGBFLRXRY-UHFFFAOYSA-N

物化性质

• 沸点：
  303.6±11.0 °C(Predicted)
• 密度：
  1.061±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 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-methoxyphenyl)-but-2-enoic acid methyl ester 在 4-二甲氨基吡啶 、 lithium hydroxide monohydrate 、 palladium on activated charcoal 、 水 、 氢气 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 3-(3-methoxyphenyl)-N-quinolin-3-ylbutanamide
  参考文献：
  名称：

  [EN] ANTI-HCMV COMPOSITIONS AND METHODS
  [FR] COMPOSITIONS ANTI-HCMV ET PROCÉDÉS

  摘要：

  公开号：

  WO2016077240A3
• 作为产物：
  描述：

  methyl trimethylphosphoryl acetate 、 3-甲氧基苯乙酮 以 甲苯 为溶剂， 生成 3-(3-methoxyphenyl)-but-2-enoic acid methyl ester
  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

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。
• Hypervalent Iodine(III)-induced Intramolecular Cyclization Reaction of Substituted Phenol Ethers with an Alkyl Azido Side-chain: A Novel and Efficient Synthesis of Quinone Imine Derivatives.
  作者：Yasuyuki KITA、Masahiro EGI、Makoto OHTSUBO、Toyokazu SAIKI、Akiko OKAJIMA、Takeshi TAKADA、Hirofumi TOHMA

  DOI：10.1248/cpb.47.241

  日期：——

  Novel and efficient syntheses of quinone imine ketals (2a-j) and quinone imines (4a-h) from substituted phenol ethers (1a-k) bearing an alkyl azido side-chain using the combination of hypervalent iodine(III) reagent, phenyliodine(III) bis(trifluoroacetate) (PIFA) and trimethylsilyl trifuoromethanesulfonate (TMSOTf), have been developed.

  利用高价碘(III)试剂，苯基碘(III)双(三氟乙酸酯)(PIFA)和三甲基硅基三氟甲磺酸酯(TMSOTf)的组合，已经开发出了一种新颖且高效的合成方法，用于从带有烷基叠氮侧链的取代苯酚醚(1a-k)合成醌亚胺缩酮(2a-j)和醌亚胺(4a-h)。
• WO2007/65916
  申请人：——

  公开号：——

  公开（公告）日：——