巯基丙酸异辛酯 | 89136-90-3

• 物质功能分类: 催化剂及助剂 - 偶联剂
• 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
• 中文名称: 巯基丙酸异辛酯
• 中文别名: 6-甲基庚基3-巯基丙酸酯；(2Z)-3,7-脱水-1,2-二脱氧-D-半乳-辛-2-烯糖醇；3-巯基丙酸异辛酯；异辛基3-巯基丙酸盐
• 英文名称: 6-methylheptyl 3-mercaptopropanoate
• 英文别名: iso-octyl 3-mercaptopropionate；isooctyl mercaptopropionate；6-methylheptyl 3-mercaptopropionate；isooctyl beta mercaptopropionate；3-Mercapto-propionsaeure-isooctylester；Isooctyl 3-mercaptopropionate；6-methylheptyl 3-sulfanylpropanoate
• CAS: 89136-90-3；30374-01-7
• 化学式: C₁₁H₂₂O₂S
• mdl: MFCD00046846
• 分子量: 218.36
• InChiKey: ZHUWXKIPGGZNJW-UHFFFAOYSA-N

物化性质

• 沸点：
  109-112 °C2 mm Hg(lit.)
• 密度：
  0.950 g/mL at 25 °C(lit.)
• 闪点：
  14 °F
• LogP：
  4.62-5.33 at 30℃ and pH6.3
• 物理描述：
  Liquid

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  14
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.909
• 拓扑面积：
  27.3
• 氢给体数：
  1
• 氢受体数：
  3

制备方法与用途

用途：用作有机聚合的中间体，同时作为分子量调节剂和链转移剂。

反应信息

• 作为反应物：
  描述：

  4-(3-溴苯基)四氢-2H-吡喃-4-甲酰胺 、 巯基丙酸异辛酯 在 tris-(dibenzylideneacetone)dipalladium(0) 、 N,N-二异丙基乙胺 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 甲苯 为溶剂， 反应 1.5h， 生成
  参考文献：
  名称：

  Development of the Commercial Route for the Manufacture of a 5-Lipoxygenase Inhibitor PF-04191834

  摘要：

  A de novo three-step-one-pot process for the formation of PF-04191834 was developed. This methodology employed inexpensive, odorless, and readily available commodity chemical iso-octyl-3-mercaptopropionate as a sulfur source, which could be a general alternative to the popular TIPS-SH in the formation of diarylthioethers via Migita coupling. A kinetic study revealed that; at high temperature, reductive elimination could be the rate-limiting step in the catalytic cycle, which opens pathways for the generation of undesired impurities. By proper control of the reaction conditions, the desired API was synthesized in >70% crude yield and in 55% isolated yield after vigorous purifications. This process was successfully demonstrated on a 20 kg scale.

  DOI：

  10.1021/op500412a

文献信息

• [EN] 1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS<br/>[FR] 1H-PYRAZOLO [4,3-B] PYRIDINES EN TANT QU'INHIBITEURS DE PDE1
  申请人：H LUNDBECK AS

  公开号：WO2018007249A1

  公开（公告）日：2018-01-11

  The present invention provides 1H-pyrazolo[4,3-b]pyridin-7-amines of formula (I) as PDE1 inhibitors and their use as a medicament, in particular for the treatment of neurodegenerative disorders and psychiatric disorders.

  本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶-7-胺作为PDE1抑制剂，并将其用作药物，特别用于治疗神经退行性疾病和精神疾病。
• MACROCYCLES AS PDE1 INHIBITORS
  申请人：H. Lundbeck A/S

  公开号：US20190185489A1

  公开（公告）日：2019-06-20

  The present invention provides macrocycles of formula (I) as PDE1 inhibitors and their use as a medicament, in particular for the treatment of neurodegenerative disorders and psychiatric disorders.

  本发明提供了式(I)的大环化合物作为PDE1抑制剂，并将其用作药物，特别用于治疗神经退行性疾病和精神疾病。
• 1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS
  申请人：H. Lundbeck A/S

  公开号：US20190194189A1

  公开（公告）日：2019-06-27

  The present invention provides 1H-pyrazolo[4,3-b]pyridines of formula (I) as PDE1 inhibitors and their use as a medicament, in particular for the treatment of neurodegenerative disorders and psychiatric disorders.

  本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶类化合物作为PDE1抑制剂，并将其用作药物，特别用于治疗神经退行性疾病和精神疾病。
• [EN] COMBINATION TREATMENTS COMPRISING ADMINISTRATION OF 1H-PYRAZOLO[4,3-B]PYRIDINES<br/>[FR] TRAITEMENTS COMBINÉS COMPRENANT L'ADMINISTRATION DE 1H-PYRAZOLO [4,3-B] PYRIDINES
  申请人：H LUNDBECK AS

  公开号：WO2019115567A1

  公开（公告）日：2019-06-20

  The present invention provides 1H-pyrazolo[4,3-b]pyridin-7-amines of formula (I) as PDE1 inhibitors together with a second compound useful in the treatment of a neurodegenerative disorder and their combined use as a medicament, in particular for the treatment of neurodegenerative and/or cognitive disorders.

  本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶-7-胺作为PDE1抑制剂，以及在治疗神经退行性疾病中有用的第二化合物，以及它们的联合使用作为药物，特别用于治疗神经退行性和/或认知障碍。
• COSMETIC COMPOSITION COMPRISING AT LEAST ONE CATIONIC COPOLYMER AND AT LEAST ONE ANIONIC ASSOCIATIVE POLYMER AND COSMETIC TREATMENT PROCESSES USING SAID COMPOSITION
  申请人：BIGANSKA Olga

  公开号：US20090074692A1

  公开（公告）日：2009-03-19

  The disclosure relates to novel cosmetic compositions comprising, in a cosmetically acceptable medium: (i) at least one cationic polymer which are produced by polymerization of a mixture of monomers comprising: a) at least one vinyl monomer substituted with at least one amino group, b) at least one hydrophobic nonionic vinyl monomer, c) at least one associative vinyl monomer, and e) at least one hydroxylated nonionic vinyl monomer, and (ii) at least one anionic associative polymers.

  该披露涉及新型化妆品组合物，包括在适合用于化妆的介质中的：(i) 至少一种阳离子聚合物，其由包括：a) 至少一种含有至少一个氨基团的乙烯单体，b) 至少一种疏水非离子乙烯单体，c) 至少一种关联性乙烯单体，和e) 至少一种羟基化非离子乙烯单体的单体混合物聚合而成，以及(ii) 至少一种阴离子关联性聚合物。