6-甲基-2-庚基异硫氰酸 | 194086-70-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 中文名称: 6-甲基-2-庚基异硫氰酸
• 英文名称: 2-isothiocyanato-6-methylheptane
• 英文别名: 1,5-dimethylhexyl isothiocyanate
• CAS: 194086-70-9
• 化学式: C₉H₁₇NS
• 分子量: 171.307
• InChiKey: DIYVEJXQDMOGEL-UHFFFAOYSA-N

物化性质

• 沸点：
  103°C 20mm
• 密度：
  0,9 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  11
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT-HARMFUL
• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  3-amino-5-chlorothiophene-2-sulfonamide hydrochloride 、 6-甲基-2-庚基异硫氰酸 以 乙酸乙酯 为溶剂， 生成 6-Chloro-3-(1,5-dimethyl hexyl)amino-4H-thieno[3,2-e]-1,2,4-thiadiazine 1,1-dioxide
  参考文献：
  名称：

  Fused 1,2,4-thiadiazine and fused 1,4-thiazine derivatives, their

  摘要：

  本发明涉及一种由以下式子表示的1,2,4-噻二嗪和1,4-噻二嗪衍生物：##STR1## 其中A，B，D，R.sup.1，R.sup.2，R.sup.3和R.sup.4在说明书中有定义，描述了它们的组成和制备方法。这些化合物在治疗中枢神经系统、心血管系统、肺系统、胃肠系统和内分泌系统的疾病中有用。

  公开号：

  US05889002A1

文献信息

• 6-Chloro-3-alkylamino-4<i>H</i>-thieno[3,2<i>-e</i>]-1,2,4-thiadiazine 1,1-Dioxide Derivatives Potently and Selectively Activate ATP Sensitive Potassium Channels of Pancreatic β-Cells
  作者：Flemming E. Nielsen、Thora B. Bodvarsdottir、Anne Worsaae、Peter MacKay、Carsten E. Stidsen、Harrie C. M. Boonen、Lone Pridal、Per O. G. Arkhammar、Philip Wahl、Lars Ynddal、Finn Junager、Nils Dragsted、Tina M. Tagmose、John P. Mogensen、Anette Koch、Svend P. Treppendahl、J. Bondo Hansen

  DOI：10.1021/jm0208121

  日期：2002.9.1

  6-Chloro-3-alkylamino-4H-thieno[3,2-e]-1,2,4-thiadiazine 1,1-dioxide derivatives were synthesized and characterized as activators of adenosine 5'-triphosphate (ATP) sensitive potassium (K-ATP) channels in the beta-cells by measuring effects on membrane potential and insulin release in vitro. The effects on vascular tissue in vitro were measured on rat aorta and small mesenteric vessels. Selected compounds were characterized as competitive inhibitors of [H-3]glibenclamide binding to membranes of HEK293 cells expressing human SUR1/Kir6.2 and as potent inhibitors of insulin release in isolated rat islets. 6-Chloro-3-(1-methylcyclobutyl)amino-4H-thieno[3,2-e]-1,2,4-thiadiazine 1,1-dioxide (54) was found to bind and activate the SUR1/Kir6.2 KATP channels in the low nanomolar range and to be at least 1000 times more potent than the reference compound diazoxide with respect to inhibition of insulin release from rat islets. Several compounds, e.g., 3-propylamino- (30), 3-isopropylamino- (34), 3-(S)-sec-butylamino- (37), and 3-(1-methylcyclopropyl)amino-4H-thieno[3,2-e]-1,2,4-thiadiazine 1,1-dioxide (53), which were found to be potent and beta-cell selective activators of K-ATP channels in vitro, were found to inhibit insulin secretion in rats with minimal effects on blood pressure and to exhibit good oral pharmacokinetic properties.
• OXADIAZOLE, THIADIAZOLE AND TRIAZOLE DERIVATIVES AND COMBINATORIAL LIBRARIES THEREOF
  申请人：TREGA BIOSCIENCES, INC.

  公开号：EP1126833A2

  公开（公告）日：2001-08-29
• EP1126833A4
  申请人：——

  公开号：EP1126833A4

  公开（公告）日：2004-09-08
• US5889002A
  申请人：——

  公开号：US5889002A

  公开（公告）日：1999-03-30
• [EN] OXADIAZOLE, THIADIAZOLE AND TRIAZOLE DERIVATIVES AND COMBINATORIAL LIBRARIES THEREOF<br/>[FR] DERIVES OXADIAZOLE, THIADIAZOLE ET TRIAZOLE ET BIBLIOTHEQUES COMBINATOIRES CONTENANT CES DERIVES
  申请人：TREGA BIOSCIENCES INC

  公开号：WO2000025768A1

  公开（公告）日：2000-05-11

  The present invention relates to novel compounds of formula (I) wherein X1, X2, X3, X4, T, U and V have the meanings provided. The invention further relates to combinatorial libraries containing at least two or more such compounds, and to methods of preparing combinatorial libraries composed of such compounds.