1-(4-chlorobenzyl)-3-methyl-3-hydroxymethyl-2-oxocyclopentanecarboxylic acid methyl ester | 1311402-94-4

• 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: 1-(4-chlorobenzyl)-3-methyl-3-hydroxymethyl-2-oxocyclopentanecarboxylic acid methyl ester
• 英文别名: 1-(4-Chlorobenzyl)-3-hydroxymethyl-3-methyl-2-oxocyclopentanecarboxylic acid methyl ester；methyl 1-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-2-oxocyclopentane-1-carboxylate
• CAS: 1311402-94-4
• 化学式: C₁₆H₁₉ClO₄
• 分子量: 310.777
• InChiKey: WRXULUDQOYWPEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(4-chlorobenzyl)-3-methyl-3-hydroxymethyl-2-oxocyclopentanecarboxylic acid methyl ester 在 碳酸氢钠 、 氢溴酸 、 三乙胺 作用下， 以 二氯甲烷 、 水 、 溶剂黄146 为溶剂， 生成 methanesulfonic acid 3-(4-chlorobenzyl)-1-methyl-2-oxo-cyclopentylmethyl ester
  参考文献：
  名称：

  METHOD FOR MANUFACTURING OXETANE COMPOUND, METHOD FOR MANUFACTURING AZOLYLMETHYLCYCLOPENTANOL COMPOUND, AND INTERMEDIATE COMPOUND

  摘要：

  公开号：

  EP2719693B1
• 作为产物：
  描述：

  1-(4-chlorobenzyl)-3-methyl-2-oxocyclopentanecarboxylic acid methyl ester 在 聚合甲醛 、 potassium carbonate 作用下， 以 水 为溶剂， 生成 1-(4-chlorobenzyl)-3-methyl-3-hydroxymethyl-2-oxocyclopentanecarboxylic acid methyl ester
  参考文献：
  名称：

  METHOD FOR MANUFACTURING OXETANE COMPOUND, METHOD FOR MANUFACTURING AZOLYLMETHYLCYCLOPENTANOL COMPOUND, AND INTERMEDIATE COMPOUND

  摘要：

  公开号：

  EP2719693B1

文献信息

• [EN] AZOLE DERIVATIVES, METHODS FOR PRODUCING THE SAME, INTERMEDIATE THEREOF, AGRO-HORTICULTURAL AGENTS<br/>[FR] DÉRIVÉS D'AZOLE, LEURS PROCÉDÉS DE PRODUCTION, LEUR INTERMÉDIAIRE, AGENTS À USAGE AGRICOLE ET HORTICOLE
  申请人：KUREHA CORP

  公开号：WO2011070771A1

  公开（公告）日：2011-06-16

  An azole derivative according to the invention is represented by Formula (I), wherein each of Ra and Rb denotes a hydrogen atom, or a C1-C6 alkyl group, a C2-C6 alkenyl group or a C2-C6 alkynyl group; Ra and Rb may be substituted with Xa or Xb which is a halogen atom; each of na and nb denotes 0 or the number of Xa- or Xb-substituted hydrogen atoms among the hydrogen atoms in Ra or Rb; each Y denotes a halogen atom, a C1-C4 alkyl group, a C1-C4 haloalkyl group, a C1-C4 alkoxy group, a C1-C4 haloalkoxy group, a phenyl group, a cyano group or a nitro group; m denotes 0 to 5; and A denotes a nitrogen atom or a methyne group. As a result, an azole derivative contained as an active ingredient in an agro-horticultural agent having an excellent controlling effect on diseases can be provided.

  根据本发明，唑类衍生物的表示式为（I），其中Ra和Rb中的每一个表示一个氢原子，或者一个C1-C6烷基基团，一个C2-C6烯基基团或一个C2-C6炔基基团；Ra和Rb可以用Xa或Xb取代，Xa或Xb是卤素原子；na和nb中的每一个表示0或者Ra或Rb中的氢原子中被Xa或Xb取代的氢原子的数量；每个Y表示一个卤素原子，一个C1-C4烷基基团，一个C1-C4卤代烷基基团，一个C1-C4烷氧基基团，一个C1-C4卤代烷氧基基团，一个苯基，一个氰基或一个硝基；m表示0到5；A表示一个氮原子或一个甲基基团。因此，可以提供作为农业园艺剂中活性成分的唑类衍生物，具有对疾病具有良好控制效果的特点。
• TRIAZOLE COMPOUND AND USE THEREOF
  申请人：Miyake Taiji

  公开号：US20140094362A1

  公开（公告）日：2014-04-03

  In order to provide a compound that shows a strong effect on controlling a plant disease, a triazole compound of the present invention (i) is a compound in which —OH group, —R 2 group, and CH 2 —Ar group are bonded in cis configuration with a cyclopentane, (ii) is (−)-enantiomer or (+) enantiomer, and (iii) is represented by Formula (I): (wherein R 1 represents an alkyl group; R 2 represents a haloalkyl group; and Ar represents a substituted/unsubstituted aromatic hydrocarbon group or a substituted/unsubstituted aromatic heterocyclic group.

  为了提供一种对植物病害控制效果强的化合物，本发明的三唑化合物(i)是一种化合物，其中—OH基团、—R2基团和CH2—Ar基团以顺式构型与环戊烷结合，(ii)是(−)-对映体或(+)对映体，(iii)由以下式表示：(其中R1代表烷基；R2代表卤代烷基；Ar代表取代/未取代芳香烃基或取代/未取代芳香杂环基。
• METHOD FOR PRODUCING CYCLOPENTANONE COMPOUND, AND INTERMEDIATE COMPOUND
  申请人：Kanno Hisashi

  公开号：US20140107372A1

  公开（公告）日：2014-04-17

  In order to provide a novel method for producing a cyclopentanone compound, the present invention is a method for producing a cyclopentanone compound represented by the formula (I). The method includes the steps of: substituting the group represented by Y by a hydrogen atom by allowing a compound represented by the formula (III) or an intermediate compound obtained from the compound represented by the formula (III) to react with a catalyst or a halogenating agent; and substituting, by hydrogen atoms, (i) the group or the atom represented by Z 1 and (ii) the group or the atom represented by Z 2 , by reducing the compound represented by the formula (III) or the intermediate compound obtained from the compound represented by the formula (III).

  为了提供一种新颖的环戊酮化合物生产方法，本发明提供了一种生产由式(I)表示的环戊酮化合物的方法。该方法包括以下步骤：通过让式(III)表示的化合物或由式(III)表示的化合物得到的中间体与催化剂或卤化剂反应，将由Y表示的基团取代为氢原子；通过还原式(III)表示的化合物或由式(III)表示的化合物得到的中间体，将(i)由Z1表示的基团或原子和(ii)由Z2表示的基团或原子取代为氢原子。
• AZOLE DERIVATIVES, METHODS FOR PRODUCING THE SAME, INTERMEDIATE THEREOF, AGRO-HORTICULTURAL AGENTS
  申请人：Araki Nobuyuki

  公开号：US20120232286A1

  公开（公告）日：2012-09-13

  An azole derivative according to the invention is represented by Formula (I), wherein each of R a and R b denotes a hydrogen atom, or a C 1 -C 6 alkyl group, a C 2 -C 6 alkenyl group or a C 2 -C 6 alkynyl group; R a and R b may be substituted with X a or X b which is a halogen atom; each of n a and n b denotes 0 or the number of X a - or X b -substituted hydrogen atoms among the hydrogen atoms in R a or R b ; each Y denotes a halogen atom, a C 1 -C 4 alkyl group, a C 1 -C 4 haloalkyl group, a C 1 -C 4 alkoxy group, a C 1 -C 4 haloalkoxy group, a phenyl group, a cyano group or a nitro group; m denotes 0 to 5; and A denotes a nitrogen atom or a methyne group. As a result, an azole derivative contained as an active ingredient in an agro-horticultural agent having an excellent controlling effect on diseases can be provided.

  根据本发明，一种唑类衍生物由式（I）表示，其中Ra和Rb中的每一个表示氢原子，或C1-C6烷基，C2-C6烯基或C2-C6炔基；Ra和Rb可以用Xa或Xb取代，Xa或Xb是卤素原子；na和nb中的每一个表示0或在Ra或Rb的氢原子中被Xa或Xb取代的氢原子数；每个Y表示卤素原子，C1-C4烷基，C1-C4卤代烷基，C1-C4烷氧基，C1-C4卤代烷氧基，苯基，氰基或硝基；m表示0到5；A表示氮原子或甲基烷基。因此，可以提供一种作为农业园艺剂活性成分的唑类衍生物，其具有对疾病的优异控制效果。
• Method for producing cyclopentanone compound, and intermediate compound
  申请人：Kanno Hisashi

  公开号：US08975434B2

  公开（公告）日：2015-03-10

  In order to provide a novel method for producing a cyclopentanone compound, the present invention is a method for producing a cyclopentanone compound represented by the formula (I). The method includes the steps of: substituting the group represented by Y by a hydrogen atom by allowing a compound represented by the formula (III) or an intermediate compound obtained from the compound represented by the formula (III) to react with a catalyst or a halogenating agent; and substituting, by hydrogen atoms, (i) the group or the atom represented by Z1 and (ii) the group or the atom represented by Z2, by reducing the compound represented by the formula (III) or the intermediate compound obtained from the compound represented by the formula (III).

  为了提供一种生产环戊酮化合物的新方法，本发明提供了一种生产由式(I)表示的环戊酮化合物的方法。该方法包括以下步骤：通过让由式(III)表示的化合物或由该化合物得到的中间体与催化剂或卤化剂反应，用氢原子替换由Y表示的基团；通过还原由式(III)表示的化合物或由该化合物得到的中间体，用氢原子替换(i)由Z1表示的基团或原子以及(ii)由Z2表示的基团或原子。