sertraline benzoate | 630390-69-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: sertraline benzoate
• 英文别名: sertraline benzoic acid salt；benzoic acid;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• CAS: 630390-69-1
• 化学式: C₇H₆O₂*C₁₇H₁₇Cl₂N
• 分子量: 428.358
• InChiKey: SJSXOTJOILWHPK-XHXSRVRCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.56
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  盐酸舍曲林 在 sodium hydroxide 作用下， 以 水 、 异丙醇 为溶剂， 生成 sertraline benzoate
  参考文献：
  名称：

  Salt Selection and Simultaneous Polymorphism Assessment via High-Throughput Crystallization:  The Case of Sertraline

  摘要：

  High-throughput (HT) crystallization experiments were conducted with sertraline free base in the presence of mono-, di- and triacidic salt formers. Over 3600 crystallization trials were conducted, leading to the identification and characterization of 18 crystalline salt forms. Due to the large number of crystallization conditions for a given salt type, it was possible to gauge the propensity of a given salt form to exhibit polymorphism. Four salt forms were found to exist (in this limited screen) as monomorphic materials. Unlike the HCl salt in the marketed drug product, the HBr salt appears resistant to polymorphism, crystallizing as a single form from over 140 discrete trials. This observation underscores the lack of predictability of polymorphic behavior of pharmaceuticals even when seemingly minor changes to the composition are made. The experiments highlight the importance of coupling salt selection studies with simultaneous polymorph screening to gain a more comprehensive understanding of solid form diversity as part of the form selection process for pharmaceutical development.

  DOI：

  10.1021/op034115+

文献信息

• [EN] SERTRALINE COMPOSITIONS<br/>[FR] COMPOSITIONS DE SERTRALINE
  申请人：TRANSFORM PHARMACEUTICALS INC

  公开号：WO2005000786A1

  公开（公告）日：2005-01-06

  An acid salt of sertraline, wherein the acid is citric acid, fumaric acid, malic acid, maleic acid, malonic acid, phosphoric acid, succinic acid, sulfuric acid, L-tartaric acid, HBr, acetic acid, benzoic acid, benzenesulfonic acid, ethanesulfonic acid, lactic acid, methanesulfonic acid or toluenesulfonic acid. Similarly, a solvate of sertraline HCI, wherein the solvent is methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, t-butanol, acetic acid, ethyl acetate, or propylene glycol.

  一种盐酸舍曲林的酸盐，其中酸为柠檬酸、富马酸、苹果酸、马来酸、丙二酸、磷酸、琥珀酸、硫酸、L-酒石酸、HBr、乙酸、苯甲酸、苯磺酸、乙烷磺酸、乳酸、甲磺酸或甲苯磺酸。同样，一种盐酸舍曲林的溶剂化物，其中溶剂为甲醇、乙醇、正丙醇、异丙醇、正丁醇、异丁醇、叔丁醇、乙酸、乙酸乙酯或丙二醇。
• [EN] PHARMACEUTICALLY ACCEPTABLE SALTS OF SERTRALINE AND PHARMACEUTICAL COMPOSITIONS THEREOF<br/>[FR] SELS PHARMACEUTIQUEMENT ACCEPTABLES DE SERTRALINE ET COMPOSITIONS PHARMACEUTIQUES CORRESPONDANTES
  申请人：PFIZER PROD INC

  公开号：WO2004065348A1

  公开（公告）日：2004-08-05

  The present invention is directed to certain pharmaceutically acceptable salts of the therapeutically potent selective serotonin reuptake inhibitor, sertraline: Formula (I), and pharmaceutical compositions thereof, wherein said salts are selected from the group consisting of the p-toluenesulfonic acid salt, the fumaric acid salt, the benzenesulfonic acid salt, the benzoic acid salt, the L-tartaric acid salt and the (-)-camphor-10-sulfonic acid salt.

  本发明涉及治疗效果显著的选择性血清素再摄取抑制剂西替利嗪的某些药用可接受盐：化学式(I)，以及其制药组合物，其中所述盐选自对甲苯磺酸盐、富马酸盐、苯磺酸盐、苯甲酸盐、L-酒石酸盐和(-)-樟脑-10-磺酸盐的群组。
• Pharmaceutically acceptable salts of sertraline and pharmaceutical compositions thereof
  申请人：Pfizer Inc

  公开号：US20040198818A1

  公开（公告）日：2004-10-07

  The present invention is directed to certain pharmaceutically acceptable salts of the therapeutically potent selective serotonin reuptake inhibitor, sertraline: 1 and pharmaceutical compositions thereof, wherein said salts are selected from the group consisting of the p-toluenesulfonic acid salt, the fumaric acid salt, the benzenesulfonic acid salt, the benzoic acid salt, the L-tartaric acid salt and the (−)-camphor-10-sulfonic acid salt.

  本发明涉及具有治疗作用的选择性 5-羟色胺再摄取抑制剂舍曲林的某些药学上可接受的盐类： 1 及其药物组合物，其中所述盐类选自由对甲苯磺酸盐、富马酸盐、苯磺酸盐、苯甲酸盐、L-酒石酸盐和(-)-樟脑-10-磺酸盐组成的组。
• Sertraline compositions
  申请人：Remenar Julius

  公开号：US20050014829A1

  公开（公告）日：2005-01-20

  An acid salt of sertraline, wherein the acid is citric acid, fumaric acid, malic acid, maleic acid, malonic acid, phosphoric acid, succinic acid, sulfuric acid, L-tartaric acid, HBr, acetic acid, benzoic acid, benzenesulfonic acid, ethanesulfonic acid, lactic acid, methanesulfonic acid or toluenesulfonic acid. Similarly, a solvate of sertraline HCl, wherein the solvent is methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, t-butanol, acetic acid, ethyl acetate, or propylene glycol.

  舍曲林的酸盐，其中酸为柠檬酸、富马酸、苹果酸、马来酸、丙二酸、磷酸、琥珀酸、硫酸、L-酒石酸、HBr、乙酸、苯甲酸、苯磺酸、乙磺酸、乳酸、甲磺酸或甲苯磺酸。同样，盐酸舍曲林的溶液剂，其中溶剂为甲醇、乙醇、正丙醇、异丙醇、正丁醇、异丁醇、叔丁醇、乙酸、乙酸乙酯或丙二醇。
• SERTRALINE COMPOSITIONS
  申请人：Transform Pharmaceuticals, Inc.

  公开号：EP1626950A1

  公开（公告）日：2006-02-22