2-[4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxy-phenyl)-1-methylethyl]amino]ethyl]phenoxy]acetic acid | 220129-58-8

• 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: 2-[4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxy-phenyl)-1-methylethyl]amino]ethyl]phenoxy]acetic acid
• 英文别名: (4-(2-((1R,2S)-2-Hydroxy-2-(4-hydroxy-phenyl)-1-methyl-ethylamino)-ethyl)-phenoxy)-acetic acid；2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
• CAS: 220129-58-8
• 化学式: C₁₉H₂₃NO₅
• 分子量: 345.395
• InChiKey: KKXPBQQLKHBRDA-DJJJIMSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  25
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  99
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  Ethyl 2-[4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]phenoxy]acetate 生成 2-[4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxy-phenyl)-1-methylethyl]amino]ethyl]phenoxy]acetic acid
  参考文献：
  名称：

  Aminoethylphenoxyacetic acid derivatives and drugs for pain remission and calculi removal promotion in urinary lithiasis

  摘要：

  新型的氨基乙基苯氧乙酸衍生物，其一般式为：（其中，R1代表氢原子、低碳烷基或芳基烷基；R2代表氢原子或卤素原子；带有（R）标记的碳原子代表（R）构型的碳原子；带有（S）标记的碳原子代表（S）构型的碳原子），以及其药学上可接受的盐。该化合物对β2-和β3-肾上腺素受体具有刺激作用，可用作缓解疼痛和促进泌尿结石排出的药物。

  公开号：

  US06399660B1

文献信息

• Substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds
  申请人：——

  公开号：US20040122014A1

  公开（公告）日：2004-06-24

  This invention provides 4-amino-1-(pyridylmethyl)piperidine and related compounds and pharmaceutically acceptable salts thereof which are useful as muscarinic receptor antagonists. This invention also provides pharmaceutical compositions containing such compounds; processes and intermediates useful for preparing such compounds; and methods for treating disease conditions mediated by muscarinic receptors, such as overactive bladder, irritable bowel syndrome and chronic obstructive pulmonary disease, using such compounds.

  本发明提供了4-氨基-1-(吡啶甲基)哌啶及其相关化合物和药物可接受的盐，这些化合物可用作毒蕈碱受体拮抗剂。本发明还提供了含有这些化合物的药物组合物；用于制备这些化合物的工艺和中间体；以及使用这些化合物治疗由毒蕈碱受体介导的疾病状况，如过度活跃的膀胱、肠易激综合征和慢性阻塞性肺疾病的方法。
• Crystal polymorphism of aminoethylphenoxyacetic acid derivative
  申请人：Kissei Pharmaceutical Co., Ltd.

  公开号：US06376707B1

  公开（公告）日：2002-04-23

  The present invention relates to a crystalline polymorph of 2-[4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxy-phenyl)-1-methylethyl]amino]ethyl]phenoxy]acetic acid having strong diffraction peaks (diffraction angle: 2&thgr;±0.1°) at 10.8, 19.1, 19.3, 19.8, 20.6 and 27.0° in powder X-ray diffraction pattern, which has potent &bgr;2- and &bgr;3-adrenoceptor stimulating effects and is useful as an agent for relieving pain and promoting the removal of calculi in urolithiasis, and the like. For example, the crystalline polymorph can be prepared by hydrolyzing ethyl 2-[4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-amino]ethyl]phenoxy]acetate phosphate by sodium hydroxide, adding an aqueous phosphoric acid solution at 40° C. and over, adding a mixed solvent of water and methanol or methanol to the resulting compound, and stirring the suspension at 40° C. to reflux temperature for 30 minutes to several hours.

  本发明涉及一种2-［4-［2-［［（1S，2R）-2-羟基-2-（4-羟基苯基）-1-甲基乙基］氨基］乙基］苯氧乙酸的结晶多形，其在粉末X射线衍射图案中具有强的衍射峰（衍射角：2θ±0.1°），分别在10.8、19.1、19.3、19.8、20.6和27.0°处，具有强效的β2-和β3-肾上腺素能受体刺激作用，可用作缓解疼痛和促进尿路结石排出等药物。例如，可以通过将乙酸乙酯2-［4-［2-［［（1S，2R）-2-羟基-2-（4-羟基苯基）-1-甲基乙基］氨基］乙基］苯氧磷酸水解为氢氧化钠，加入40℃及以上的磷酸水溶液，加入混合溶剂水和甲醇或甲醇到所得化合物中，将悬浮液在40℃至回流温度搅拌30分钟至数小时来制备该结晶多形。
• CRYSTAL POLYMORPHISM OF AMINOETHYLPHENOXYACETIC ACID DERIVATIVE
  申请人：Kissei Pharmaceutical Co., Ltd.

  公开号：EP1146035A1

  公开（公告）日：2001-10-17

  Crystal polymorphism of 2-[4-[2-[[1s,2R]-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl ethyl]amino]ethyl]phenoxy]acetic acid which has potent β2 adrenergic receptor stimulating and β3-adrenergic receptor stimulating effects, is useful in relieving a pain, promoting calculi removal, etc. in urinary lithiasis and shows intense diffraction peaks at 10.8, 19.1, 19.3, 19.8, 20.6 and 27.0° in the powder x-ray diffractometry pattern at a diffraction angle (2/θ0±0.1). It is produced by, for example, hydrolyzing ethyl 2-[4-[2-[[1S,2R)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino]ethy]phenoxy]acetate phosphate by using sodium hydroxide, adding an aqueous solution of phosphoric acid at 40°C or above to give the above compound, adding a solvent mixture comprising methanol with water or methanol and then stirring in a suspended state at from 40°C to the reflux point for 30 minutes to several hours.

  2-[4-[2-[[1s,2R]-2-羟基-2-(4-羟基苯基)-1-甲基乙基]氨基]乙基]苯氧基]乙酸的晶体多态性，它具有强烈的刺激β2肾上腺素能受体和刺激β3肾上腺素能受体的作用，可用于缓解疼痛、促进结石清除等。在粉末 X 射线衍射图中，它在 10.8、19.1、19.3、19.8、20.6 和 27.0°处显示出强烈的衍射峰，衍射角为（2/θ0±0.1）。其制备方法是，例如，用氢氧化钠水解 2-[4-[2-[[1S,2R)-2-羟基-2-(4-羟基苯基)-1-甲基乙基]氨基]乙基]苯氧基]乙酸乙酯磷酸盐，在 40℃或以上温度下加入磷酸水溶液，得到上述化合物，再加入由甲醇与水或甲醇组成的溶剂混合物，然后在 40℃至回流点的悬浮状态下搅拌 30 分钟至数小时。
• AMINOETHYLPHENOXYACETIC ACID DERIVATIVES AND DRUGS FOR PAIN REMISSION AND CALCULI REMOVAL PROMOTION IN URINARY LITHIASIS
  申请人：Kissei Pharmaceutical Co., Ltd.

  公开号：EP1002791B1

  公开（公告）日：2004-10-20
• EP1146035A9
  申请人：——

  公开号：EP1146035A9

  公开（公告）日：2001-12-05