acetic acid-(4-thiocyanato-butyl ester) | 79528-99-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: acetic acid-(4-thiocyanato-butyl ester)
• 英文别名: Essigsaeure-(4-thiocyanato-butylester)；1-Acetoxy-4-thiocyanato-butan；(4-Acetoxy-butyl)-thiocyanat；(4-Rhodan-butyl)-acetat；4-thiocyanatobutyl acetate；4-Thiocyanatobutyl acetate
• CAS: 79528-99-7
• 化学式: C₇H₁₁NO₂S
• 分子量: 173.236
• InChiKey: AXZVVGFCLDQGKR-UHFFFAOYSA-N

物化性质

• 沸点：
  130-132 °C(Press: 6 Torr)
• 密度：
  1.1089 g/cm3(Temp: 22 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  75.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  acetic acid-(4-thiocyanato-butyl ester) 在 甲醇 、 对甲苯磺酸 作用下， 生成 thiocyanic acid-(4-hydroxy-butyl ester)
  参考文献：
  名称：

  Alpha, omega-thiocyanoalkanol insecticidal compositions and their use

  摘要：

  公开号：

  US02620290A1
• 作为产物：
  描述：

  potassium thioacyanate 、 alkaline earth salt of/the/ methylsulfuric acid 在 甲苯 、 sodium iodide 作用下， 生成 acetic acid-(4-thiocyanato-butyl ester)
  参考文献：
  名称：

  Omega-thiocyanoalkyl esters and insecticidal compositions containing same

  摘要：

  公开号：

  US02467235A1

文献信息

• FLUOROALKYLATING AGENT
  申请人：IHARA CHEMICAL INDUSTRY CO., LTD.

  公开号：US20170197920A1

  公开（公告）日：2017-07-13

  Problem to be Solved It is intended to provide an industrially preferable fluoroalkylating agent and use thereof. Solution The present invention provides a fluoroalkylating agent represented by the general formula (1) wherein R 1 is a C1 to C8 fluoroalkyl group; R 2 and R 3 are each independently a C1 to C12 alkyl group or the like; Y 1 to Y 4 are each independently a hydrogen atom, a halogen atom, or the like; and X − is a monovalent anion. A compound of the general formula (3): R 4 —S—R 1 having an introduced C1 to C8 fluoroalkyl group is easily obtained by reacting a compound of the general formula (2): R 4 —S—Z wherein R 4 is a hydrocarbon group or the like; and Z is a leaving group, with the compound of the general formula (1).

  要解决的问题 旨在提供一种工业上可取的氟烷基化剂及其使用方法。 解决方案 本发明提供了一种由通式（1）表示的氟烷基化剂，其中R 1 是C1到C8的氟烷基团；R 2 和R 3 分别独立地是C1到C12的烷基团或类似物；Y 1 到Y 4 分别独立地是氢原子、卤素原子或类似物；X − 是一价阴离子。 通式（3）的化合物：R 4 —S—R 1 ，其中引入了C1到C8的氟烷基团，可通过将通式（2）的化合物：R 4 —S—Z（其中R 4 是烃基团或类似物；Z是离去基团）与通式（1）的化合物反应而轻松获得。
• [EN] AMINOALCOHOL DERIVATIVES<br/>[FR] DERIVES D'AMINOALCOOL
  申请人：ASTELLAS PHARMA INC

  公开号：WO2006033446A1

  公开（公告）日：2006-03-30

  The present invention relates to a compound of the formula [I]: wherein (a), in which -Y-, R4, R5 and R6 are4 R5 each as defined in the description, etc., R1 is hydrogen, halogen, lower alkyl, hydroxy, etc., R2 is hydrogen, lower alkyl or hydroxy(lower)alkyl, R3 is hydrogen or an amino protective group, 20 R7 is hydrogen, lower alkyl, cyclo(lower)alkyl, lower R9 alkenyl, -Z-R9 or (b), in which -Z- is -0-, -S-, R9 -SO- or -SO2-, and each R9 is independently hydrogen, lower alkyl, cyclo(lower)alkyl, etc., and R8 is -D-E-R10, in which -D- is -CONHSO2- or -S02NHCO-, E is bond or lower alkylene, and R10 is halogen, cyano, carboxy, etc., or a prodrug thereof or a salt thereof. The compound [I] of the present invention and pharmaceutically acceptable salts thereof are useful for the prophylactic and/or the therapeutic treatment of ulcer, overactive bladder, and the like.

  本发明涉及一种具有以下结构的化合物[I]：其中（a）中的-Y-，R4，R5和R6分别如描述中定义，等等，R1为氢，卤素，低烷基，羟基等，R2为氢，低烷基或羟基（低）烷基，R3为氢或氨基保护基，R7为氢，低烷基，环（低）烷基，低R9烯基，-Z-R9或（b），其中-Z-为-0-，-S-，R9-SO-或-SO2-，每个R9独立地为氢，低烷基，环（低）烷基等，R8为-D-E-R10，其中-D-为-CONHSO2-或-S02NHCO-，E为键或低烷基，R10为卤素，氰基，羧基等，或其前药或盐。本发明的化合物[I]及其药学上可接受的盐对于预防和/或治疗溃疡，过度活跃的膀胱等疾病是有用的。
• Aminoalcohol Derivatives
  申请人：Hattori Kouji

  公开号：US20080039506A1

  公开（公告）日：2008-02-14

  The present invention relates to a compound of the formula [I]: wherein (a), in which —Y—, R 4 , R 5 and R 6 are 4 R 5 each as defined in the description, etc., R 1 is hydrogen, halogen, lower alkyl, hydroxy, etc., R 2 is hydrogen, lower alkyl or hydroxy(lower)alkyl, R 3 is hydrogen or an amino protective group, 20 R7 is hydrogen, lower alkyl, cyclo(lower)alkyl, lower R9 alkenyl, -Z-R 9 or (b), in which -Z- is -0-, —S—, R 9 —SO— or —SO 2 —, and each R 9 is independently hydrogen, lower alkyl, cyclo(lower)alkyl, etc., and R 8 is -D-E-R , in which -D- is —CONHSO 2 — or —S0 2 NHCO—, E is bond or lower alkylene, and R 10 is halogen, cyano, carboxy, etc., or a prodrug thereof or a salt thereof. The compound [I] of the present invention and pharmaceutically acceptable salts thereof are useful for the prophylactic and/or the therapeutic treatment of ulcer, overactive bladder, and the like.

  本发明涉及一种式[I]的化合物：其中（a）中，-Y-，R4，R5和R6与描述中定义的4R5等同，R1为氢，卤素，较低的烷基，羟基等，R2为氢，较低的烷基或羟基（较低的）烷基，R3为氢或氨基保护基，R7为氢，较低的烷基，环（较低的）烷基，较低的烯基，-Z-R9或（b）中，-Z-为-0-，-S-，R9-SO-或-SO2-，每个R9都是独立的氢，较低的烷基，环（较低的）烷基等，R8为-D-E-R，其中-D-为-CONHSO2-或-S02NHCO-，E为键或较低的亚烷基，R10为卤素，氰基，羧基等，或其前药或盐。本发明的化合物[I]及其药学上可接受的盐对于预防和/或治疗溃疡，过度活跃的膀胱等具有用途。
• Fluoroalkylating agent
  申请人：KUMIAI CHEMICAL INDUSTRY CO., LTD.

  公开号：US10308613B2

  公开（公告）日：2019-06-04

  Problem to be Solved It is intended to provide an industrially preferable fluoroalkylating agent and use thereof. Solution The present invention provides a fluoroalkylating agent represented by the general formula (1) wherein R1 is a C1 to C8 fluoroalkyl group; R2 and R3 are each independently a C1 to C12 alkyl group or the like; Y1 to Y4 are each independently a hydrogen atom, a halogen atom, or the like; and X− is a monovalent anion. A compound of the general formula (3): R4—S—R1 having an introduced C1 to C8 fluoroalkyl group is easily obtained by reacting a compound of the general formula (2): R4—S—Z wherein R4 is a hydrocarbon group or the like; and Z is a leaving group, with the compound of the general formula (1).

  有待解决的问题 旨在提供一种工业上更理想的氟烷基化剂及其用途。 解决方案 本发明提供了一种由通式（1）表示的氟烷基化剂，其中 R1 是 C1 至 C8 氟烷基；R2 和 R3 各自独立地是 C1 至 C12 烷基或类似基团；Y1 至 Y4 各自独立地是氢原子、卤素原子或类似基团；X- 是单价阴离子。 通式（3）的化合物：将通式（2）的化合物与通式（1）的化合物反应，很容易得到具有引入的 C1 至 C8 氟烷基的 R4-S-R1 化合物：其中 R4 是烃基或类似物；Z 是离去基团。
• Szarvasi, Bulletin de la Societe Chimique de France, 1950, p. 463,646
  作者：Szarvasi

  DOI：——

  日期：——