N-(3,5-二氟苄基)二硫代氨基甲酸甲酯 | 105219-25-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-(3,5-二氟苄基)二硫代氨基甲酸甲酯
• 英文名称: methyl N-(3,5-difluorobenzyl)dithiocarbamate
• 英文别名: methyl N-[(3,5-difluorophenyl)methyl]carbamodithioate
• CAS: 105219-25-8
• 化学式: C₉H₉F₂NS₂
• 分子量: 233.306
• InChiKey: CQCYQNPRGUIXKC-UHFFFAOYSA-N

物化性质

• 熔点：
  53-54 °C(Solv: hexane (110-54-3))
• 沸点：
  300.5±52.0 °C(Predicted)
• 密度：
  1.333±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  69.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(3,5-二氟苄基)二硫代氨基甲酸甲酯 以 水 为溶剂， 以2.5 g (61%)的产率得到1-(3,5-二氟苄基)-1,2,3,4-四唑-5-硫醇
  参考文献：
  名称：

  Dopamine-.beta.-hydroxylase inhibitors and use thereof

  摘要：

  这项发明的化合物是1-苯基烷基-2-巯基四唑化合物，它们是多巴胺-β-羟化酶抑制剂。

  公开号：

  US04707488A1
• 作为产物：
  描述：

  3,5-二氟苯甲腈 在 镍 氢氧化钾 、 氨 、 氢气 作用下， 以 甲醇 为溶剂， 25.0 ℃ 、344.73 kPa 条件下， 反应 50.5h， 生成 N-(3,5-二氟苄基)二硫代氨基甲酸甲酯
  参考文献：
  名称：

  Some benzyl-substituted imidazoles, triazoles, tetrazoles, pyridinethiones, and structural relatives as multisubstrate inhibitors of dopamine .beta.-hydroxylase. 4. Structure-activity relationships at the copper binding site

  摘要：

  Structure-activity relationships (SAR) were determined for novel multisubstrate inhibitors of dopamine beta-hydroxylase (DBH; EC 1.14.17.1) by examining the effects upon in vitro inhibitory potencies resulting from structural changes at the copper-binding region of inhibitor. Attempts were made to determine replacement groups for the thione sulfur atom of the prototypical inhibitor 1-(4-hydroxybenzyl)imidazole-2-thione described previously. The synthesis and evaluation of oxygen and nitrogen analogues of the soft thione group demonstrated the sulfur atom to be necessary for optimal activity. An additional series of imidazole-2-thione relatives was prepared in an effort to probe the relationship between the pKa of the ligand group and inhibitory potency. In vitro inhibitory potency was shown not to correlate with ligand pKa over a range of approximately 10 pKa units, and a rationale for this is advanced. Additional ligand modifications were prepared in order to explore bulk tolerance at the enzyme oxygen binding site and to determine the effects of substituting a six-membered ligand group for the five-membered imidazole-2-thione ligand.

  DOI：

  10.1021/jm00164a051

文献信息

• Dopamine-.beta.-hydroxylase inhibitors and use thereof
  申请人：Smithkline Beckman Corporation

  公开号：US04707488A1

  公开（公告）日：1987-11-17

  The compounds of this invention are 1-phenylalkyl-2-mercaptotetrazole compounds which are dopamine-.beta.-hydroxylase inhibitors.

  这项发明的化合物是1-苯基烷基-2-巯基四唑化合物，它们是多巴胺-β-羟化酶抑制剂。
• Dopamine-bêta-hydroxylase inhibitors
  申请人：SMITHKLINE BECKMAN CORPORATION

  公开号：EP0191621A2

  公开（公告）日：1986-08-20

  Compounds of structure (II) in which R is hydrogen or C1-4 alkyl; n is 1 to 5; and R2 to R6 are the same or different and are each hydrogen, halogen, hydroxy, CI-4 alkyl, CN, N02, S02NH2, C02H, CONH2, CHO, CH20H, CF3, C1-4alkoxy, SO2C1-4 alkoxy, SO2C1-4fluoroalkyl or CO2C1-4 alkyl, and pharmaceutically acceptable salts thereof, processes for their preparation, pharmaceutical compositions containing them and their use in therapy as dopamine-β-hydroxylase inhibitors.

  结构(II)的化合物，其中R为氢或C1-4烷基；n为1至5；R2至R6相同或不同，且各自为氢、卤素、羟基、CI-4烷基、CN、N02、S02NH2、C02H、CONH2、CHO、CH20H、CF3、C1-4烷氧基、SO2C1-4烷氧基、SO2C1-4氟烷基或CO2C1-4烷基，以及它们的药学上可接受的盐、它们的制备工艺、含有它们的药物组合物和它们作为多巴胺-β-羟化酶抑制剂在治疗中的用途。
• KALSER, CARL;KRUSE, LAWRENCE I.
  作者：KALSER, CARL、KRUSE, LAWRENCE I.

  DOI：——

  日期：——
• US4707488A
  申请人：——

  公开号：US4707488A

  公开（公告）日：1987-11-17
• US4810811A
  申请人：——

  公开号：US4810811A

  公开（公告）日：1989-03-07