2-氯甲基-3-甲基苯并噻吩 | 58863-51-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 中文名称: 2-氯甲基-3-甲基苯并噻吩
• 英文名称: 2-chloromethyl-3-methylbenzothiophene
• 英文别名: 2-chloromethyl-3-methylbezothiophene；2-chloromethyl-3-methyl-benzo[b]thiophene；2-Chlormethyl-3-methyl-benzo[b]thiophen；2-(Chloromethyl)-3-methylbenzo[b]thiophene；2-(chloromethyl)-3-methyl-1-benzothiophene
• CAS: 58863-51-7
• 化学式: C₁₀H₉ClS
• mdl: MFCD20542828
• 分子量: 196.7
• InChiKey: UKCHRKYPUXMBKK-UHFFFAOYSA-N

物化性质

• 熔点：
  38-40 °C
• 沸点：
  114-117 °C(Press: 0.4 Torr)
• 密度：
  1.254 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  28.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-氯甲基-3-甲基苯并噻吩 在 amalgamated magnesium 、 乙醚 作用下， 生成 thioacetic acid S-[2-(1-methyl-propadienyl)-phenyl ester]
  参考文献：
  名称：

  Ring Scission During Formation of the Grignard Reagent from 3-Methyl-2-(chloromethyl)-thianaphthene. Ring Closure of o-(α-Methylallenyl)-thiophenol

  摘要：

  DOI：

  10.1021/ja01132a010
• 作为产物：
  描述：

  (3-methylbenzo[b]thiophen-2-yl)methanol 在 氯化亚砜 作用下， 生成 2-氯甲基-3-甲基苯并噻吩
  参考文献：
  名称：

  Ring Scission During Formation of the Grignard Reagent from 3-Methyl-2-(chloromethyl)-thianaphthene. Ring Closure of o-(α-Methylallenyl)-thiophenol

  摘要：

  DOI：

  10.1021/ja01132a010

文献信息

• Generation and reactions of 2,3-dihydro-2,3-bis-(methylene)thiophenes
  作者：P.M.S. Chauhan、G. Jenkins、S.M. Walker、R.C. Storr

  DOI：10.1016/0040-4039(88)80032-7

  日期：1988.1

  2,3-Dihydro-2,3-bis-(methylene)thiophene and its benzo derivative, generated flash-pyrolytically, polymerise or are trapped with HCl and PhSH but only the latter gives Diels-Alder adducts; electrocyclisation of the 3-phenylmethylene derivative is accompanied by skeletal rearrangement to give naphtho[1,2-b]thiophene.

  快速热解生成的2,3-二氢-2,3-双-（亚甲基）噻吩及其苯并衍生物聚合或被HCl和PhSH捕获，但只有后者能产生Diels-Alder加合物。3-苯基亚甲基衍生物的电环化伴有骨架重排，得到萘并[1,2-b]噻吩。
• ACTIVATING AGENT FOR PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR
  申请人：Sakuma Shogo

  公开号：US20110098480A1

  公开（公告）日：2011-04-28

  A compound represented by the formula (I) or a pharmacologically acceptable salt thereof is used as an activator of PPAR. wherein each of R 1 and R 2 is hydrogen, C 1-8 alkyl, C 1-8 alkyl substituted with halogen, or the like; each of R 3 , R 4 , R 5 , and R 6 is hydrogen, C 1-8 alkyl, or the like; X is sulfur or the like; Y is oxygen, a bond, or the like; p is 0 or 1; A is oxygen, CH 2 , N—NH 2 , or the like; when p is 1, B is phenyl, which can have a substituent; when p is 0, B is a condensed ring such as benzisoxazole, which can have a substituent; m is an integer of 1 to 4; and n is an integer of 0 to 5.

  化合物(I)或其药理学上可接受的盐被用作PPAR的激活剂，其中R1和R2中的每一个都是氢、C1-8烷基、以卤素取代的C1-8烷基或类似物；R3、R4、R5和R6中的每一个都是氢、C1-8烷基或类似物；X是硫或类似物；Y是氧、键或类似物；p为0或1；A是氧、CH2、N—NH2或类似物；当p为1时，B是苯基，可以有取代基；当p为0时，B是类似苯并异噁唑的融合环，可以有取代基；m是1至4的整数；n是0至5的整数。
• Activating agent for peroxisome proliferator activated receptor
  申请人：Sakuma Shogo

  公开号：US08648208B2

  公开（公告）日：2014-02-11

  A compound represented by the formula (I) or a pharmacologically acceptable salt thereof is used as an activator of PPAR wherein each of R1 and R2 is hydrogen, C1-8 alkyl, C1-8 alkyl substituted with halogen, or the like; each of R3, R4, R5, and R6 is hydrogen, C1-8 alkyl, or the like; X is sulfur or the like; Y is oxygen, a bond, or the like; p is 0 or 1; A is oxygen, CH2, N—NH2, or the like; when p is 1, B is phenyl, which can have a substituent; when p is 0, B is a condensed ring such as benzisoxazole, which can have a substituent; m is an integer of 1 to 4; and n is an integer of 0 to 5.

  化合物(I)或其药理学上可接受的盐被用作PPAR的激活剂，化合物的表示式为：其中R1和R2中的每一个都是氢、C1-8烷基、C1-8卤代烷基或类似物；R3、R4、R5和R6中的每一个都是氢、C1-8烷基或类似物；X是硫或类似物；Y是氧、键或类似物；p为0或1；A是氧、CH2、N—NH2或类似物；当p为1时，B是苯基，可以有取代基；当p为0时，B是类似苯并异噁唑的融合环，可以有取代基；m是1到4的整数；n是0到5的整数。
• ACTIVATOR FOR PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR
  申请人：Nippon Chemiphar Co., Ltd.

  公开号：EP2277874B1

  公开（公告）日：2018-06-27
• Mozhaeva, L.V.; Shabanova, S.V.; Kazennova, N.B., Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 766 - 769
  作者：Mozhaeva, L.V.、Shabanova, S.V.、Kazennova, N.B.、Anisimov, A.V.、Viktorova, E.A.

  DOI：——

  日期：——