3,3,4,4,5,5,6,6,7,7,8,8-十二氟-2-辛醇 | 156122-84-8

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代醇
• 中文名称: 3,3,4,4,5,5,6,6,7,7,8,8-十二氟-2-辛醇
• 英文名称: 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-octanol
• 英文别名: 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctan-2-ol
• CAS: 156122-84-8
• 化学式: C₈H₆F₁₂O
• 分子量: 346.116
• InChiKey: HRWGQHSSZRFTGP-UHFFFAOYSA-N

物化性质

• 沸点：
  180.5±40.0 °C(Predicted)
• 密度：
  1.541±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  草酰氯 、 3,3,4,4,5,5,6,6,7,7,8,8-十二氟-2-辛醇 、 2,3,5-三碘苯甲酸 、 2,3,5-三碘苯甲酰氯 在 盐酸 、 2-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以2.36 g (71%)的产率得到3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-octyl 2,3,5-triiodobenzoate
  参考文献：
  名称：

  Compositions of iodobenzoic acid derivatives and pharmaceutically

  摘要：

  揭示了用于口服或逆行检查消化道的X射线造影剂组合物，包括碘苯甲酸衍生物作为X射线产生剂，与药学上可接受的粘土结合在药学上可接受的载体中；以及它们在消化道诊断放射学中的使用方法。

  公开号：

  US05484585A1

文献信息

• Compositions of iodobenzoic acid derivatives for visualization of the
  申请人：Sterling Winthrop Inc.

  公开号：US05344638A1

  公开（公告）日：1994-09-06

  Disclosed are contrast agents of the formula ##STR1## contained in aqueous compositions and methods for their use in diagnostic radiology of the gastrointestinal tract wherein wherein Z=H, halo, C.sub.1 -C.sub.20 alkyl, cycloalkyl, lower alkoxy, cyano, where the alkyl and cycloalkyl groups can be substituted with halogen or halo-lower-alkyl groups; R=C.sub.1 -C.sub.25 alkyl, cycloalkyl, or halo-lower-alkyl, optionally substituted with halo, fluoro-lower-alkyl, aryl, lower-alkoxy, hydroxy, carboxy, lower-alkoxy carbonyl or lower-alkoxy-carbonyloxy, (CR.sub.1 R.sub.2).sub.p --(CR.sub.3 .dbd.CR.sub.4).sub.m Q, or (CR.sub.1 R.sub.2).sub.p --C.tbd.C--Q; R.sub.1, R.sub.2, R.sub.3 and R.sub.4 are independently lower-alkyl, optionally substituted with halo; x is 1-3 y is 1-4; n is 1-5; m is 1-15; p is 1-10; and Q is H, lower-alkyl, lower-alkenyl, lower-alkynyl, lower-alkylene, aryl, or aryl-lower alkyl in an aqueous, pharmaceutically acceptable carrier.

  本发明涉及一种公式为##STR1##的对比剂，其包含在水溶性组合物中，并且用于胃肠道的诊断放射学中的方法，其中Z = H，卤素，C.sub.1-C.sub.20烷基，环烷基，较低的烷氧基，氰基，其中烷基和环烷基基团可以用卤素或卤素较低烷基基团替代; R = C.sub.1-C.sub.25烷基，环烷基或卤素较低烷基，可选地用卤素，氟较低烷基，芳基，较低烷氧基，羟基，羧基，较低烷氧基羰基或较低烷氧基羰基氧基取代，(CR.sub.1R.sub.2) .sub.p-- (CR.sub.3 = CR.sub.4) .sub.mQ，或(CR.sub.1R.sub.2) .sub.p--C.tbd.C--Q; R.sub.1，R.sub.2，R.sub.3和R.sub.4独立地为较低烷基，可选地取代卤素; x为1-3，y为1-4; n为1-5; m为1-15; p为1-10; Q为H，较低烷基，较低烯基，较低炔基，较低烷基，芳基或芳基-较低烷基，位于水溶性的、药学上可接受的载体中。
• Compositions of iodobenzoic acid derivatives in film-forming materials
  申请人：Sterling Winthrop Inc.

  公开号：US05312616A1

  公开（公告）日：1994-05-17

  Disclosed are x-ray contrast compositions for oral or retrograde examination of the gastrointestinal tract comprising a polymeric material capable of forming a coating on the gastrointestinal tract and an x-ray producing agent of the formula ##STR1## wherein Z=H, halo, C.sub.1 -C.sub.20 alkyl, cycloalkyl, lower alkoxy, cyano, where the alkyl and cycloalkyl groups can be substituted with halogen or halo-lower-alkyl groups; R=C.sub.1 -C.sub.25 alkyl, cycloalkyl, or halo-lower-alkyl, optionally substituted with halo, fluoro-lower-alkyl, aryl, lower-alkoxy, hydroxy, carboxy, lower-alkoxy carbonyl or lower-alkoxycarbonyloxy, (CR.sub.1 R.sub.2).sub.p --(CR.sub.3 .dbd.CR.sub.4).sub.m Q, or (CR.sub.1 R.sub.2).sub.p --C.tbd.C--Q; R.sub.1, R.sub.2, R.sub.3 and R.sub.4 are independently lower-alkyl, optionally substituted with halo; x is 1-3 y is 1-4; n is 1-5; m is 1-15; p is 1-10; and Q is H, lower-alkyl, lower-alkenyl, lower-alkynyl, lower-alkylene, aryl, or aryl-lower alkyl.

  本发明涉及一种用于口服或逆行检查胃肠道的X射线造影剂，包括能够在胃肠道形成涂层的聚合物材料和具有下式的X射线产生剂：##STR1## 其中Z=氢、卤素、C.sub.1-C.sub.20烷基、环烷基、较低的烷氧基、氰基，其中烷基和环烷基可以用卤素或卤素较低烷基代替；R=C.sub.1-C.sub.25烷基、环烷基或卤素较低烷基，可选地被卤素、氟较低烷基、芳基、较低烷氧基、羟基、羧基、较低烷氧基羰基或较低烷氧基羰酰氧基取代，(CR.sub.1R.sub.2).sub.p--(CR.sub.3.dbd.CR.sub.4).sub.mQ，或(CR.sub.1R.sub.2).sub.p--C.tbd.C--Q；R.sub.1、R.sub.2、R.sub.3和R.sub.4独立地为较低烷基，可选地被卤素取代；x为1-3，y为1-4；n为1-5；m为1-15；p为1-10；Q为氢、较低烷基、较低烯基、较低炔基、较低烷基、芳基或芳基-较低烷基。
• Composition of iodobenzoic acid derivatives for visualization of the gastrointestinal tract
  申请人：NYCOMED IMAGING AS

  公开号：EP0614668A2

  公开（公告）日：1994-09-14

  Disclosed are contrast agents of the formula or a pharmaceutically acceptable salt thereof, contained in aqueous compositions and methods for their use in diagnostic radiology of the gastrointestinal tract wherein Z = H, halo, C1-C20 alkyl, cycloalkyl, lower alkoxy, cyano, where the alkyl and cycloalkyl groups can be substituted with halogen or halo-lower-alkyl groups; R = C1-C25 alkyl, cycloalkyl, or halo-lower-alkyl, optionally substituted with halo, fluoro-lower-alkyl, aryl, lower-alkoxy, hydroxy, carboxy, lower-alkoxy carbonyl or lower-alkoxy-carbonyloxy, (CRi R2)p - (CR3 = CR4)mQ, or (CR1 R2)p - C ≡ C - Q ; Ri, R2, R3 and R4 are independently lower-alkyl, optionally substituted with halo; x is 1-3 y is 1-4; n is 1-5; m is 1-15; p is 1-10; and Q is H, lower-alkyl, lower-alkenyl, lower-alkynyl, lower-alkylene, aryl, or aryl-lower alkyl in an aqueous, pharmaceutically acceptable carrier.

  公开了式中的造影剂 或其药学上可接受的盐、 及其在胃肠道放射诊断中的使用方法 其中 Z = H、卤素、C1-C20 烷基、环烷基、低级烷氧基、氰基，其中烷基和环烷基可被卤素或卤代低级烷基取代； R = C1-C25 烷基、环烷基或卤代低烷基，可任选被卤、氟代低烷基、芳基、低烷氧基、羟基、羧基、低烷氧基羰基或低烷氧基羰氧基、(CRi R2)p - (CR3 = CR4)mQ 或 (CR1 R2)p - C ≡ C - Q 取代； Ri、R2、R3 和 R4 独立地为低级烷基，可选择被卤代取代； x 是 1-3 y 是 1-4； n 是 1-5 m 是 1-15； p 是 1-10；以及 Q 是 H、低级烷基、低级烯基、低级炔基、低级亚烷基、芳基或芳基-低级烷基，在水性药学可接受载体中。
• Compositions of iodobenzoic acid derivatives in filmforming materials for visualization of the gastrointestinal tract
  申请人：NYCOMED IMAGING AS

  公开号：EP0614669A2

  公开（公告）日：1994-09-14

  Disclosed are x-ray contrast compositions for oral or retrograde examination of the GI tract comprising a polymeric material capable of forming a coating on the GI tract, said polymeric material having atoms containing polarizable electrons thereon, in combination with a divalent cation; and an x-ray contrast producing agent of the formula wherein Z = H, halo, C1-C20 alkyl, cycloalkyl, lower alkoxy, cyano, where the alkyl and cycloalkyl groups can be substituted with halogen or halo-lower-alkyl groups; R = C1-C25 alkyl, cycloalkyl, or halo-lower-alkyl, optionally substituted with halo, fluoro-lower-alkyl, aryl, lower-alkoxy, hydroxy, carboxy, lower-alkoxy carbonyl or lower-alkoxy-carbonyloxy, (CR1R2)p - (CR3 = CR4)mQ, or (CR1 R2)p - C ≡ C - Q; Ri, R2, R3 and R4 are independently lower-alkyl, optionally substituted with halo; x is 1-3 y is 1-4; n is 1-5; m is 1-15; p is 1-10; and Q is H, lower-alkyl, lower-alkenyl, lower-alkynyl, lower-alkylene, aryl, or aryl-lower alkyl; in a pharmaceutically acceptable carrier and a method of its use in diagnostic radiology of the GI tract.

  本发明公开了用于消化道口腔或逆行检查的 X 射线造影剂组合物，该组合物包括一种可在消化道上形成涂层的聚合材料，所述聚合材料上有含有可极化电子的原子，并与二价阳离子结合；以及一种X射线造影剂，其式为 其中 Z = H、卤素、C1-C20 烷基、环烷基、低级烷氧基、氰基，其中烷基和环烷基可被卤素或卤代低级烷基取代； R = C1-C25 烷基、环烷基或卤代低烷基，可任选被卤、氟代低烷基、芳基、低烷氧基、羟基、羧基、低烷氧基羰基或低烷氧基羰氧基、(CR1R2)p - (CR3 = CR4)mQ 或 (CR1 R2)p - C ≡ C - Q 取代； Ri、R2、R3 和 R4 独立地是低级烷基，可选择被卤代取代； x 是 1-3 y 是 1-4； n 是 1-5 m 是 1-15； p 是 1-10；以及 Q 是 H、低级烷基、低级烯基、低级炔基、低级亚烷基、芳基或芳基-低级烷基；在药学上可接受的载体中，及其在消化道放射诊断中的使用方法。
• US5312616A
  申请人：——

  公开号：US5312616A

  公开（公告）日：1994-05-17

表征谱图