N-[(2-hydroxy)ethyl]-2,4-dimethylthiazolium bromide | 54628-30-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[(2-hydroxy)ethyl]-2,4-dimethylthiazolium bromide
• 英文别名: 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)ethanol;bromide
• CAS: 54628-30-7
• 化学式: Br*C₇H₁₂NOS
• 分子量: 238.148
• InChiKey: TYHQASCBCIBMMK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.35
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  52.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2,4-二甲基噻唑 、 2-溴乙醇 以 1,4-二氧六环 、 丙酮 为溶剂， 生成 N-[(2-hydroxy)ethyl]-2,4-dimethylthiazolium bromide
  参考文献：
  名称：

  Formamido and carboxyamido compounds which can be retained in brain

  摘要：

  根据本发明，提供了一种新的化合物组，该化合物组可以携带药物穿过血脑屏障（BBB），停留在大脑内释放药物，并提供了具有上述特性的众所周知的化合物组。所述化合物由通式##STR1##所表示，其中，R.sup.1代表可由羟基、羧基、氨基（可由C.sub.1-6烷基取代）和五至七元饱和杂环环组成的基团取代的C.sub.1-6烷基，R.sup.2代表氢或C.sub.1-6烷基，R.sup.3代表氢或可由羟基取代的C.sub.1-6烷基，R.sup.4代表氢或C.sub.1-6烷基，R.sup.5代表氨基酸残基，或--S--R.sup.6或--CO--R.sup.6，其中R.sup.6代表可由五至七元饱和环取代的C.sub.1-14烷基；C.sub.2-6烯基；芳基；或五至七元饱和环；或通式（IVa）所表示的基团：##STR2##其中R.sup.1、R.sup.2、R.sup.3和R.sup.4具有如上定义的相同含义，且.multidot..multidot..multidot..multidot..multidot..multidot..multidot..mult idot..multidot.代表单键或双键，前提是R.sup.1、R.sup.3和R.sup.5中至少有一个含有羟基、羧基或氨基，以及其盐。

  公开号：

  US05580904A1

文献信息

• COMPOUND CAPABLE OF INTRACEREBRAL RESIDENCE AND USE THEREOF
  申请人：DRUG DELIVERY SYSTEM INSTITUTE, LTD.

  公开号：EP0614886A1

  公开（公告）日：1994-09-14

  A group of novel compounds which can pass through the blood-brain barrier (BBB) with a drug carried thereon and reside in the brain to release the drug and a group of known compounds having the above characteristics. More specifically, a compound represented by general formula (Ia) and a salt thereof, wherein R¹ represents hydroxy, carboxy, amino which may be substituted by C₁-C₆ alkyl, or C₁-C₆ alkyl which may be substituted by a 5-to 7-membered saturated heterocyclic group, R² represents hydrogen or C₁-C₆ alkyl, R³ represents hydrogen or C₁-C₆ alkyl which may be hydroxylated, R⁴ represents hydrogen or C₁-C₆ alkyl, R⁵ represents amino acid residue, or -S-R⁶ or -CO-R⁶ (wherein R⁶ represents C₁-C₁₄ alkyl which may be substituted by a 5- to 7-membered saturated heterocyclic group, C₁-C₁₄ alkyl, C₂-C₆ alkenyl, aryl or a 5- to 7-membered saturated ring group), or a group represented by general formula (IVa), wherein R¹, R², R³ and R⁴ are each as defined above, and symbol ......... represents either a single or a double bond, provided that at least one of R¹, R³ and R⁵ represents hydroxy, carboxy or amino.

  一组可携带药物通过血脑屏障（BBB）并驻留在大脑中释放药物的新型化合物和一组具有上述特征的已知化合物。更具体地说，通式 (Ia) 所代表的化合物及其盐，其中 R¹ 代表羟基、羧基、可被 C₁-C₆ 烷基取代的氨基、或可被 5-7 元饱和杂环基团取代的 C₁-C₆ 烷基，R² 代表氢或 C₁-C₆ 烷基，R³ 代表氢或可被羟基化的 C₁-C₆ 烷基，R⁴ 代表氢或 C₁-C₆ 烷基、R⁵ 代表氨基酸残基，或 -S-R⁶ 或 -CO-R⁶（其中 R⁶ 代表 C₁-C₁₄ 烷基，该烷基可被 5-7 元饱和杂环基、C₁-C₁₄ 烷基取代、C₂-C₆烯基、芳基或 5-7 元饱和环基）或通式 (IVa) 所代表的基团，其中 R¹、R²、R³ 和 R⁴ 各如上所定义，符号 ......... 代表单键或双键，条件是 R¹、R³ 和 R⁵ 中至少有一个代表羟基、羧基或氨基。
• US5580904A
  申请人：——

  公开号：US5580904A

  公开（公告）日：1996-12-03
• Formamido and carboxyamido compounds which can be retained in brain
  申请人：Drug Delivery System Institute, Ltd.

  公开号：US05580904A1

  公开（公告）日：1996-12-03

  According to the present invention, a novel compound group which can pass through blood-brain barrier (BBB) with carrying a drug thereon and stay within brain to release the drug and a well-known compound group having the properties described above are provided. The compound represented by the general formula ##STR1## wherein, R.sup.1 represents C.sub.1-6 alkyl which may be substituted by a group selected from hydroxyl, carboxyl, amino group which may be substituted by C.sub.1-6 alkyl, and a five- to seven-membered saturated heterocyclic ring, R.sup.2 represents hydrogen or C.sub.1-6 alkyl, R.sup.3 represents hydrogen or C.sub.1-6 alkyl which may be substituted by hydroxyl, R.sup.4 represents hydrogen or C.sub.1-6 alkyl, R.sup.5 represents an amino acid residue, or --S--R.sup.6 or --CO--R.sup.6 wherein R.sup.6 represents C.sub.1-14 alkyl which may be substituted by a five- to seven-membered saturated ring; C.sub.2-6 alkenyl; aryl; or a five- to seven-membered saturated ring; or the group represented by the general formula (IVa): ##STR2## wherein R.sup.1, R.sup.2, R.sup.3 and R.sup.4 have the same meanings as defined above, and .multidot..multidot..multidot..multidot..multidot..multidot..multidot..mult idot..multidot. represents a single bond or a double bond provided that at least one of R.sup.1, R.sup.3 and R.sup.5 contains hydroxyl, carboxyl or amino, and a salt thereof.

  根据本发明，提供了一种新的化合物组，该化合物组可以携带药物穿过血脑屏障（BBB），停留在大脑内释放药物，并提供了具有上述特性的众所周知的化合物组。所述化合物由通式##STR1##所表示，其中，R.sup.1代表可由羟基、羧基、氨基（可由C.sub.1-6烷基取代）和五至七元饱和杂环环组成的基团取代的C.sub.1-6烷基，R.sup.2代表氢或C.sub.1-6烷基，R.sup.3代表氢或可由羟基取代的C.sub.1-6烷基，R.sup.4代表氢或C.sub.1-6烷基，R.sup.5代表氨基酸残基，或--S--R.sup.6或--CO--R.sup.6，其中R.sup.6代表可由五至七元饱和环取代的C.sub.1-14烷基；C.sub.2-6烯基；芳基；或五至七元饱和环；或通式（IVa）所表示的基团：##STR2##其中R.sup.1、R.sup.2、R.sup.3和R.sup.4具有如上定义的相同含义，且.multidot..multidot..multidot..multidot..multidot..multidot..multidot..mult idot..multidot.代表单键或双键，前提是R.sup.1、R.sup.3和R.sup.5中至少有一个含有羟基、羧基或氨基，以及其盐。