2-Isopropyl-4-oxo-pentansaeure | 687-15-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 2-Isopropyl-4-oxo-pentansaeure
• 英文别名: 2-isopropyl-4-oxo-valeric acid；2-Isopropyl-4-oxo-valeriansaeure；4-Oxo-2-propan-2-ylpentanoic acid；4-oxo-2-propan-2-ylpentanoic acid
• CAS: 687-15-0
• 化学式: C₈H₁₄O₃
• 分子量: 158.197
• InChiKey: IFSNIVXMIWOQLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-Isopropyl-2,5-dimethyl-2-(3-methyl-but-1ξ-enyl)-2,3-dihydrofuran 在 zinc(II) oxide 作用下， 生成 2-Isopropyl-4-oxo-pentansaeure
  参考文献：
  名称：

  Thoai,N., Bulletin de la Societe Chimique de France, 1964, p. 225 - 233

  摘要：

  DOI：

文献信息

• CRYSTALLINE FORMS OF SITAGLIPTIN PHOSPHATE
  申请人：Perlman Nurit

  公开号：US20100041885A1

  公开（公告）日：2010-02-18

  A Sitagliptin phosphate characterized by data selected from the group consisting of: a powder XRD pattern with peaks at 4.7, 13.5, 17.7, 18.3, and 23.7±0.2 degrees two theta; a powder XRD pattern with peaks at about 4.7, 13.5, and 15.5±0.2 degrees two theta and at least another two peaks selected from the following list: 14.0, 14.4, 18.3, 19.2, 19.5 and 23.7±0.2 degrees two theta; and a powder XRD pattern with peaks at about 13.5, 19.2, and 19.5±0.2 degrees two theta and at least another two peaks selected from the following list: 4.7, 14.0, 15.1, 15.5, 18.3, and 18.7±0.2 degrees two theta; a powder XRD pattern with peaks at about 13.5, 15.5, 19.2, 23.7, and 24.4±0.2 degrees two theta; and a powder XRD pattern with peaks at about 4.65, 13.46, 17.63, 18.30, and 23.66±0.10 degrees two theta, processes for preparing said Sitagliptin crystalline form, and pharmaceutical compositions thereof, are provided.

  提供一种Sitagliptin磷酸盐，其特征数据选自以下组合：在4.7、13.5、17.7、18.3和23.7±0.2度两θ处出现峰的粉末XRD图谱；在约4.7、13.5和15.5±0.2度两θ处出现峰，并且至少还有以下列表中的另外两个峰：14.0、14.4、18.3、19.2、19.5和23.7±0.2度两θ；在约13.5、19.2和19.5±0.2度两θ处出现峰，并且至少还有以下列表中的另外两个峰：4.7、14.0、15.1、15.5、18.3和18.7±0.2度两θ；在约13.5、15.5、19.2、23.7和24.4±0.2度两θ处出现峰的粉末XRD图谱；在约4.65、13.46、17.63、18.30和23.66±0.10度两θ处出现峰的粉末XRD图谱。同时提供制备该Sitagliptin晶体形态的工艺以及其制药组合物。
• US2783232
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] CRYSTALLINE FORMS OF SITAGLIPTIN PHOSPHATE<br/>[FR] FORMES CRISTALLINES DU PHOSPHATE DE SITAGLIPTINE
  申请人：TEVA PHARMA

  公开号：WO2009120746A2

  公开（公告）日：2009-10-01

  A Sitagliptin phosphate characterized by data selected from the group consisting of: a powder XRD pattern with peaks at 4.7, 13.5, 17.7, 18.3, and 23.7 ±0.2 degrees two theta; a powder XRD pattern with peaks at about 4.7, 13.5, and 15.5 ±0.2 degrees two theta and at least another two peaks selected from the following list: 14.0, 14.4, 18.3, 19.2, 19.5 and 23.7 ±0.2 degrees two theta; and a powder XRD pattern with peaks at about 13.5, 19.2, and 19.5 ±0.2 degrees two theta and at least another two peaks selected from the following list: 4.7, 14.0, 15.1, 15.5, 18.3, and 18.7 ±0.2 degrees two theta; a powder XRD pattern with peaks at about 13.5, 15.5, 19.2, 23.7, and 24.4 ±0.2 degrees two theta; and a powder XRD pattern with peaks at about 4.65, 13.46, 17.63, 18.30, and 23.66 ±0.10 degrees two theta, processes for preparing said Sitagliptin crystalline form, and pharmaceutical compositions thereof, are provided.
• Thoai,N., Bulletin de la Societe Chimique de France, 1964, p. 225 - 233
  作者：Thoai,N.

  DOI：——

  日期：——