N-Phenyl-N'-bis-<2-chlor-ethyl>-harnstoff | 2003-41-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-Phenyl-N'-bis-<2-chlor-ethyl>-harnstoff
• 英文别名: N.N-Bis-<2-chlor-ethyl>-N'-phenyl-harnstoff；1,1-[Di-(2-chloroethyl)]-3-phenylurea；1,1-Bis(2-chloroethyl)-3-phenylurea；N,N-bis-(2-chloro-ethyl)-N'-phenyl-urea；N,N-Bis-(2-chlor-aethyl)-N'-phenyl-harnstoff
• CAS: 2003-41-0
• 化学式: C₁₁H₁₄Cl₂N₂O
• mdl: MFCD23713799
• 分子量: 261.151
• InChiKey: PGHIKNBDKCPTOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  N-Phenyl-N'-bis-<2-chlor-ethyl>-harnstoff 以 乙醇 为溶剂， 反应 15.0h， 生成 2--3-<2-chlor-aethyl>-oxazolidin
  参考文献：
  名称：

  抗肿瘤剂：XV。N-苯基-N'-双(2-氯乙基)脲的分子内反应

  摘要：

  异氰酸苯酯和 N-双（2-氯乙基）胺在冷乙醚溶液中反应生成 N-苯基-N'-双（2-氯乙基）脲。发现尿素在乙醇溶液中或加热后分别重排为 2-(N-苯基亚氨基)-3-(2'-氯乙基)恶唑烷盐酸盐和 1-苯基-2-氧代-3-(2'-氯乙基) )咪唑啉。通过质量和质子磁共振测定增强的红外光谱研究为结构公式提供了令人信服的支持。还使用 4-硝基苯基异氰酸酯、1-萘基异氰酸酯和 N-双 (2-溴乙基) 胺检查了恶唑烷反应序列。

  DOI：

  10.1139/v65-237
• 作为产物：
  描述：

  Urea, N,N-bis(2-hydroxyethyl)-N'-phenyl- 以96的产率得到N-Phenyl-N'-bis-<2-chlor-ethyl>-harnstoff
  参考文献：
  名称：

  3-(piperid-4-yl)-1,2-benzisoxazole and

  摘要：

  化合物的公式为：##STR1## 其中：A，m，n，E和Y如描述中所定义，其光学异构体和生理耐受性盐。这些化合物，它们的光学异构体和生理耐受性盐，可用作治疗精神病性障碍、焦虑抑郁症和攻击性药物。

  公开号：

  US05780474A1

文献信息

• New linear or cyclic ureas
  申请人：——

  公开号：US20010009911A1

  公开（公告）日：2001-07-26

  Compound of formula (I): 1 wherein: V represents a single bond or an alkylene chain, M represents a single bond or an alkylene chain, A and E each represents nitrogen or CH, but at least one of the two groups A or E represents nitrogen, W represents a group of formula (i), (ii) or (iii): 2 wherein: X represents carbonyl, sulphonyl or sulphoxide, G 1 , G 2 and G 3 are as defined in the description, T represents a fused phenyl group or a fused pyridyl group, R 1 represents hydrogen, linear or branched (C 1 -C 6 )alkyl, aryl or aryl-(C 1 -C 6 )alkyl in which the alkyl moiety is linear or branched, R 2a and R 2b , which are the same or different, are as defined in the description, R 3 represents aryl or heteroaryl-A as defined in the description, each of which groups may optionally be substituted, Y represents aryloxy, heteroaryloxy or heteroaryl-B as defined in the description, each of which groups may optionally be substituted, its isomers, its hydrates, its solvates and addition salts thereof with a pharmaceutically acceptable acid. Medicinal products containing the same which are useful in the treatment of diseases or pathological conditions in which endothelial dysfunction is known.

  化合物的化学式（I）如下：其中：V代表单键或烷基链，M代表单键或烷基链，A和E各代表氮或CH，但两个基团A或E中至少有一个代表氮，W代表化学式（i）、（ii）或（iii）中的一个基团：其中：X代表酰基、磺酰基或亚砜基，G1、G2和G3如描述中定义，T代表融合苯基团或融合吡啶基团，R1代表氢、线性或支链（C1-C6）烷基、芳基或芳基-(C1-C6)烷基，其中烷基基团是线性或支链的，R2a和R2b，相同或不同，如描述中定义，R3代表芳基或杂芳基-A如描述中定义，这些基团可以选择性地被取代，Y代表芳氧基、杂芳氧基或杂芳基-B如描述中定义，这些基团可以选择性地被取代，以及其异构体、水合物、溶剂合物及其与药用酸的加合物。含有该化合物的药物产品可用于治疗已知存在内皮功能障碍的疾病或病理状况。
• 3-(piperid-4-yl)-1,2-benzisoxazole and
  申请人：Adir et Compagnie

  公开号：US05780474A1

  公开（公告）日：1998-07-14

  Compounds of formula: ##STR1## wherein: A, m, n, E and Y are as defined in the description, the optical isomers thereof and the physiologically-tolerable salts thereof. These compounds, their optical isomers and their physiologically-tolerable salts, can be used as medicaments in the treatment of psychotic disorders, anxio-depressive disorders, and aggressiveness.

  化合物的公式为：##STR1## 其中：A，m，n，E和Y如描述中所定义，其光学异构体和生理耐受性盐。这些化合物，它们的光学异构体和生理耐受性盐，可用作治疗精神病性障碍、焦虑抑郁症和攻击性药物。
• New linear cyclic ureas
  申请人：——

  公开号：US20030191132A1

  公开（公告）日：2003-10-09

  Compound of formula (I): 1 wherein: V represents a single bond or an alkylene chain, M represents a single bond or an alkylene chain, A and E each represents nitrogen or CH, but at least one of the two groups A or E represents nitrogen, W represents a group of formula (i), (ii) or (iii): 2 wherein: X represents carbonyl, sulphonyl or sulphoxide, G 1 , G 2 and G 3 are as defined in the description, T represents a fused phenyl group or a fused pyridyl group, R 1 represents hydrogen, linear or branched (C 1 -C 6 )alkyl, aryl or aryl-(C 1 -C 6 )alkyl in which the alkyl moiety is linear or branched, R 2a and R 2b , which are the same or different, are as defined in the description, R 3 represents aryl or heteroaryl-A as defined in the description, each of which groups may optionally be substituted, Y represents aryloxy, heteroaryloxy or heteroaryl-B as defined in the description, each of which groups may optionally be substituted, its isomers, its hydrates, its solvates and addition salts thereof with a pharmaceutically acceptable acid. Medicinal products containing the same which are useful in the treatment of diseases or pathological conditions in which endothelial dysfunction is known.

  化合物的式子(I)：其中：V代表单键或烷基链，M代表单键或烷基链，A和E分别代表氮或CH，但至少有一个A或E代表氮，W代表式子(i)，(ii)或(iii)的基团：其中：X代表羰基，磺酰基或硫氧化物，G1、G2和G3如说明书中所定义，T代表融合苯基团或融合吡啶基团，R1代表氢、线性或支链(C1-C6)烷基、芳基或芳基-(C1-C6)烷基，其中烷基部分是线性或支链的，R2a和R2b相同或不同，如说明书中所定义，R3代表芳基或杂环芳基-A，其中每个基团都可以选择性地被取代，Y代表芳氧基、杂芳氧基或杂环芳基-B，其中每个基团都可以选择性地被取代，其异构体、水合物、溶剂化物和其与药用可接受酸的加合物。含有此化合物的药物在治疗已知存在内皮功能障碍的疾病或病理条件中有用。
• Linear or cyclic ureas
  申请人：Les Laboratoires Servier

  公开号：US06566364B2

  公开（公告）日：2003-05-20

  Compound of formula (I): wherein: V represents a single bond or an alkylene chain, M represents a single bond or an alkylene chain, A and E each represents nitrogen or CH, but at least one of the two groups A or E represents nitrogen, W represents a group of formula (i), (ii) or (iii): Medicinal products containing the same which are useful in the treatment of diseases or pathological conditions in which endothelial dysfunction is known.

  化合物的式子（I）：其中：V代表单键或者烷基链，M代表单键或者烷基链，A和E分别代表氮或CH，但是其中至少一个A或E代表氮，W代表式子（i），（ii）或（iii）的一组：包含这些化合物的药品在治疗内皮功能障碍引起的疾病或病理情况方面有用。
• Linear cyclic ureas
  申请人：Les Laboratoires Servier

  公开号：US06780868B2

  公开（公告）日：2004-08-24

  Compounds of formula (I): wherein: V represents a single bond or a linear or branched (C1-C6)alkylene chain, M represents a single bond or a linear or branched (C1-C6)alkylene chain, A and E each represents nitrogen or CH, but at least one of the two groups A or E represents nitrogen, W represents a group of formula (i): X represents carbonyl, G1 represents a linear C3 alkylene chain optionally containing a double bond and/or being optionally substituted by a hydroxyl group, their isomers, their hydrates, their solvates, and additional salts thereof with a pharmaceutically acceptable acid, and medicinal products containing the same which are useful in the treatment of diseases or pathological conditions in which endothelial dysfunction is known.

  化合物的化学式（I）：其中：V代表单键或线性或支链（C1-C6）烷基链，M代表单键或线性或支链（C1-C6）烷基链，A和E分别代表氮或CH，但至少两个基团A或E中的一个代表氮，W代表公式（i）的基团：X代表羰基，G1代表线性C3烷基链，可选地含有双键和/或被羟基取代，它们的异构体，它们的水合物，它们的溶剂化物以及它们与药学上可接受的酸的额外盐，以及含有它们的药物制剂，用于治疗已知存在内皮功能障碍的疾病或病理情况。