N-[(3Z)-3-(5-chloro-3H-1,3-benzoxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]-2-methylpropanamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑啉
• 英文名称: N-[(3Z)-3-(5-chloro-3H-1,3-benzoxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]-2-methylpropanamide
• 化学式: C₁₇H₁₅ClN₂O₃
• 分子量: 330.8
• InChiKey: YGMGVHYZWYRTJJ-ATVHPVEESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  67.4
• 氢给体数：
  2
• 氢受体数：
  4

文献信息

• [EN] NICOTINE SALTS, CO-CRYSTALS, AND SALT CO-CRYSTAL COMPLEXES<br/>[FR] SELS, CO-CRISTAUX, ET COMPLEXES DE CO-CRISTAUX DE SELS DE NICOTINE
  申请人：REYNOLDS TOBACCO CO R

  公开号：WO2015183801A1

  公开（公告）日：2015-12-03

  The invention provides certain nicotine salts, co-crystals, and salt co-crystals and provides novel polymorphic forms of certain nicotine salts. In particular, nicotine salts with mucic acid, 3,5-dihydroxybenzoic acid, and 2,3-dihydroxybenzoic acid, and crystalline polymorphic forms of nicotine 4-acetamidobenzoate, nicotine gentisate, and nicotine 1-hydroxy-2-naphthoate are described. The invention further provides methods of preparation and characterization of such nicotine salts, co-crystals, and salt co-crystals and polymorphic forms thereof. In addition, tobacco products, including smoking articles, smokeless tobacco products, and electronic smoking articles comprising nicotine salts, co-crystals, and/or salt co-crystals are also provided.

  该发明提供了某些尼古丁盐、共晶和盐共晶，并提供了某些尼古丁盐的新颖多形态形式。具体来说，描述了与粘酸、3,5-二羟基苯甲酸和2,3-二羟基苯甲酸结合的尼古丁盐，以及尼古丁4-乙酰氨基苯甲酸、尼古丁吉替酸和尼古丁1-羟基-2-萘酸的结晶多形态形式。该发明还提供了制备和表征这些尼古丁盐、共晶和盐共晶以及其多形态形式的方法。此外，还提供了含有尼古丁盐、共晶和/或盐共晶的烟草制品，包括吸烟物品、无烟烟草制品和电子吸烟物品。
• NICOTINE SALTS, CO-CRYSTALS, AND SALT CO-CRYSTAL COMPLEXES
  申请人：R.J. Reynolds Tobacco Company

  公开号：US20150344456A1

  公开（公告）日：2015-12-03

  The invention provides certain nicotine salts, co-crystals, and salt co-crystals and provides novel polymorphic forms of certain nicotine salts. In particular, nicotine salts with mucic acid, 3,5-dihydroxybenzoic acid, and 2,3-dihydroxybenzoic acid, and crystalline polymorphic forms of nicotine 4-acetamidobenzoate, nicotine gentisate, and nicotine 1-hydroxy-2-naphthoate are described. The invention further provides methods of preparation and characterization of such nicotine salts, co-crystals, and salt co-crystals and polymorphic forms thereof. In addition, tobacco products, including smoking articles, smokeless tobacco products, and electronic smoking articles comprising nicotine salts, co-crystals, and/or salt co-crystals are also provided.

  本发明提供了某些尼古丁盐、共晶、盐共晶，并提供了某些尼古丁盐的新型多晶形式。具体而言，本发明描述了与粘酸、3,5-二羟基苯甲酸和2,3-二羟基苯甲酸共晶的尼古丁盐，以及尼古丁4-乙酰氨基苯甲酸盐、尼古丁吉替酸盐和尼古丁1-羟基-2-萘酸晶体多晶形式。本发明进一步提供了制备和表征这种尼古丁盐、共晶和盐共晶及其多晶形式的方法。此外，本发明还提供了含有尼古丁盐、共晶和/或盐共晶的烟草产品，包括吸烟物品、无烟烟草产品和电子吸烟物品。
• Nicotine salts, co-crystals, and salt co-crystal complexes
  申请人：R.J. Reynolds Tobacco Company

  公开号：US10464917B2

  公开（公告）日：2019-11-05

  The invention provides certain nicotine salts, co-crystals, and salt co-crystals and provides novel polymorphic forms of certain nicotine salts. In particular, nicotine salts with orotic acid are described. The invention further provides methods of preparation and characterization of such nicotine salts. In addition, tobacco products, including smoking articles, smokeless tobacco products, and electronic smoking articles comprising nicotine salts, co-crystals, and/or salt co-crystals are also provided.

  本发明提供了某些尼古丁盐、共晶体和盐共晶体，并提供了某些尼古丁盐的新型多晶型。特别是描述了含有奥罗酸的尼古丁盐。本发明进一步提供了此类尼古丁盐的制备和表征方法。此外，本发明还提供了包含尼古丁盐、共晶体和/或盐共晶体的烟草制品，包括吸烟用品、无烟烟草制品和电子吸烟用品。
• US9738622B2
  申请人：——

  公开号：US9738622B2

  公开（公告）日：2017-08-22
• US9896429B2
  申请人：——

  公开号：US9896429B2

  公开（公告）日：2018-02-20