methyl 8-methylthiochroman-4-one-7-carboxylate | 188700-65-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫铬烷
• 英文名称: methyl 8-methylthiochroman-4-one-7-carboxylate
• 英文别名: methyl 8-methyl-4-oxo-2,3-dihydrothiochromene-7-carboxylate
• CAS: 188700-65-4
• 化学式: C₁₂H₁₂O₃S
• 分子量: 236.291
• InChiKey: QYYGYIVPHNTANQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  68.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl 8-methylthiochroman-4-one-7-carboxylate 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 8-methylthiochroman-4-one-7-carboxylic acid
  参考文献：
  名称：

  Pyrazol-4-ylbenzoyl derivatives and their use as herbicides

  摘要：

  Pyrazol-4-yl苯甲酰衍生物，其中取代基L、M、X、Y和n的含义如权利要求1所述，且Q是式II中连接在4位的吡唑环，其中R15是C1-C4-烷基，R16是氢、C1-C4-烷基或C1-C4-卤代烷基，R17是氢、C1-C4-烷基磺酰基、苯基磺酰基或烷基苯基磺酰基，其中如果Y=C═O，则X不是NR23，其农业上有用的盐，它们的制备方法以及它们作为除草剂的用途。

  公开号：

  US06291682B1

文献信息

• Amide compounds and use thereof
  申请人：——

  公开号：US20030158413A1

  公开（公告）日：2003-08-21

  The present invention relates to an amide compound of the formula 1 wherein R 1 is a hydrogen and the like, R 2 is a hydrogen and the like, X is SO 2 and the like, Y is the formula (III) and the like and a is 2, an isomer thereof or pharmaceutically acceptable salts thereof. The compound of the present invention shows a remarkable and selective Rho kinase inhibitory action, is free of problematic toxicity, shows fine oral absorption and drug kinetics (absorption, distribution, metabolism, excretion and the like of the drug), and shows superior properties (e.g., stability etc.) as a compound. Accordingly, it can be used as a therapeutic drug for various diseases in which Rho kinase is involved.

  本发明涉及一种式1的酰胺化合物，其中R1为氢等，R2为氢等，X为SO2等，Y为式（III）等，a为2，其异构体或其药学上可接受的盐。本发明的化合物显示出显著且选择性的Rho激酶抑制作用，不具有有毒性问题，显示出良好的口服吸收和药物动力学（药物的吸收、分布、代谢、排泄等），并且显示出优越的特性（例如稳定性等）作为一种化合物。因此，它可以作为治疗涉及Rho激酶的各种疾病的治疗药物。
• Benzoyl derivatives
  申请人：BASF Aktiengesellschaft

  公开号：US06054414A1

  公开（公告）日：2000-04-25

  Benzoyl derivatives of the formula I ##STR1## where the substituents L, M, X, Y and n have the meaning given in claim 1 and Q for [sic] a cyclohexane-1,3-dione ring, which is linked in the 2-position, of the formula II, ##STR2## where R.sup.15, R.sup.16, R.sup.18 and R.sup.20 are hydrogen or C.sub.1 -C.sub.4 -alkyl, R.sup.19 is hydrogen, C.sub.1 -C.sub.4 -alkyl or a group --COOR.sup.14, R.sup.17 is hydrogen, C.sub.1 -C.sub.4 -alkyl, C.sub.3 -C.sub.4 -cycloalkyl, it being possible for these groups, if desired, to carry one to three of the following substituents: halogen, C.sub.1 -C.sub.4 -alkylthio or C.sub.1 -C.sub.4 -alkoxy, or R.sup.17 is tetrahydropyran-3-yl, tetrahydropyran-4-yl or tetrahydrothiopyran-3-yl or R.sup.17 and R.sup.20 together form a bond or a three to six-membered carbocyclic ring, where in the case where Y=C.dbd.O, X is not equal to NR.sup.23, and agriculturally utilizable salts, a process for their preparation and their use as herbicides are described.

  公式I的苯甲酰衍生物 ##STR1## 其中取代基L、M、X、Y和n的含义如权利要求1所述，且Q为公式II中与2-位相连的环己烷-1,3-二酮环，公式II如下： ##STR2## 其中R.sup.15、R.sup.16、R.sup.18和R.sup.20为氢或C.sub.1-C.sub.4烷基，R.sup.19为氢、C.sub.1-C.sub.4烷基或--COOR.sup.14基团，R.sup.17为氢、C.sub.1-C.sub.4烷基、C.sub.3-C.sub.4环烷基，如果需要，这些基团可以携带以下一到三个取代基：卤素、C.sub.1-C.sub.4烷基硫醚或C.sub.1-C.sub.4烷氧基，或者R.sup.17为四氢吡喃-3-基、四氢吡喃-4-基或四氢噻吩-3-基，或者R.sup.17和R.sup.20共同形成键或三到六元环的碳环，其中如果Y=C.dbd.O，则X不等于NR.sup.23，还描述了它们的制备方法和作为除草剂的用途。
• AMIDE COMPOUNDS AND USE THEREOF
  申请人：Mitsubishi Pharma Corporation

  公开号：EP1270570A1

  公开（公告）日：2003-01-02

  The present invention relates to an amide compound of the formula wherein R1 is a hydrogen and the like, R2 is a hydrogen and the like, X is SO2 and the like, Y is the formula (III) and the like and a is 2, an isomer thereof or pharmaceutically acceptable salts thereof. The compound of the present invention shows a remarkable and selective Rho kinase inhibitory action, is free of problematic toxicity, shows fine oral absorption and drug kinetics (absorption, distribution, metabolism, excretion and the like of the drug), and shows superior properties (e.g., stability etc.) as a compound. Accordingly, it can be used as a therapeutic drug for various diseases in which Rho kinase is involved.

  本发明涉及一种如下式的酰胺化合物 其中 R1 为氢等，R2 为氢等，X 为 SO2 等，Y 为式（III）等，a 为 2、其异构体或其药学上可接受的盐。本发明的化合物具有显著和选择性的 Rho 激酶抑制作用，无毒性问题，口服吸收和药物动力学（药物的吸收、分布、代谢、排泄等）良好，并显示出作为化合物的优越性能（如稳定性等）。因此，它可以作为一种治疗药物，用于治疗 Rho 激酶参与的各种疾病。
• US6054414A
  申请人：——

  公开号：US6054414A

  公开（公告）日：2000-04-25
• US6291682B1
  申请人：——

  公开号：US6291682B1

  公开（公告）日：2001-09-18