1-(4-chlorobenzyl)-3,3-bis(hydroxymethyl)-2-oxocyclopentane carboxylic acid methyl ester | 1311402-88-6

• 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)-3,3-bis(hydroxymethyl)-2-oxocyclopentane carboxylic acid methyl ester
• 英文别名: 1-(4-Chlorobenzyl)-3,3-bis(hydroxymethyl)-2-oxocyclopentanecarboxylic acid methyl ester；methyl 1-[(4-chlorophenyl)methyl]-3,3-bis(hydroxymethyl)-2-oxocyclopentane-1-carboxylate
• CAS: 1311402-88-6
• 化学式: C₁₆H₁₉ClO₅
• 分子量: 326.777
• InChiKey: VCCWPCPYZBSBOR-UHFFFAOYSA-N

物化性质

• 沸点：
  479.0±35.0 °C(Predicted)
• 密度：
  1.322±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  83.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(4-chlorobenzyl)-3,3-bis(hydroxymethyl)-2-oxocyclopentane carboxylic acid methyl ester 在 对甲苯磺酸 作用下， 以 水 为溶剂， 反应 5.5h， 以93.8%的产率得到5-(4-chlorobenzyl)-2,2-bishydroxymethyl-cyclopentanone
  参考文献：
  名称：

  EP2927220

  摘要：

  公开号：
• 作为产物：
  描述：

  2-(4-chlorobenzyl)-8,8-dimethyl-1-oxo-7,9-dioxaspiro[4,5]decane-2-carboxylic acid methyl ester 在 sodium chloride 作用下， 以 N,N-二甲基乙酰胺 、 水 为溶剂， 反应 8.0h， 以95.9%的产率得到1-(4-chlorobenzyl)-3,3-bis(hydroxymethyl)-2-oxocyclopentane carboxylic acid methyl ester
  参考文献：
  名称：

  JP2015/20983

  摘要：

  公开号：

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。
• METHOD FOR PRODUCING CYCLOALKANOL DERIVATIVE, AND METHOD FOR PRODUCING AZOLE DERIVATIVE
  申请人：Kureha Corporation

  公开号：US20150218134A1

  公开（公告）日：2015-08-06

  Provided are: a method for producing a cycloalkanol derivative that enables the production of an azole derivative at low cost and with high yield; and a method for producing an azole derivative. In a process of producing a cycloalkanol derivative represented by general formula (I), a reaction step of azolylmethylating a cycloalkanone derivative represented by general formula (II) is carried out using an azole compound represented by general formula (III) in the presence of a sulfur ylide. In this step, the sulfur ylide is produced from a sulfonium compound or sulfoxonium compound and an alkali metal methoxide in a reaction system.

  提供了一种生产环烷醇衍生物的方法，该方法能够以低成本且高产率地生产唑类衍生物；以及一种生产唑类衍生物的方法。在生产通式（I）所代表的环烷醇衍生物的过程中，使用通式（II）所代表的环烷酮衍生物，在存在硫醇亚胺的情况下，使用通式（III）所代表的唑类化合物进行唑基甲基化反应步骤。在该步骤中，硫醇亚胺是由磺鎵化合物或亚砜化合物和碱金属甲氧基在反应体系中产生的。
• 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。