2-Ethyl-5-hydroxyhexanoic acid | 58045-81-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-Ethyl-5-hydroxyhexanoic acid
• CAS: 58045-81-1
• 化学式: C₈H₁₆O₃
• 分子量: 160.213
• InChiKey: HHFNVTSMPXIGRC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  11
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Ethyl-5-hydroxyhexanoic acid 生成 2-Ethyl-5-hydroxyhexanoic acid lactone
  参考文献：
  名称：

  Metabolism of 2-ethylhexanol administered orally and dermally to the female Fischer 344 rat

  摘要：

  1. Excretion balance studies were conducted with 2-ethylhexanol (2-EH) in female Fischer 344 rats following single high (500 mg/kg) and low (50 mg/kg) oral doses of [C-14]2-EH, following repeated oral dosing with unlabelled 2-EH at the low level, following dermal exposure for 6 h with a 1 g/kg applied dose of [C-14]2-EH, and following a 1 mg/kg i.v. dose of [C-14]2-EH.2. The high, low and repeated low oral dose studies with 2-EH showed similar excretion balance profiles of [C-14], With some evidence of metabolic saturation at the high dose.3. No evidence of metabolic induction was seen following the repealed low oral dosing.4. All of the oral doses were eliminated rapidly, predominantly in the urine during the first 24 h following dosing.5. The dermal dosing resulted in only about 5% absorption of the 1 g/kg dose, with the major portion of the dose recovered unabsorbed from the dermal exposure cell at 6 h.6. Urinary metabolites eliminated following the oral and dermal doses were predominately glucuronides of oxidized metabolites of 2-EH, including glucuronides of 2-ethyladipic acid, 2-ethylhexanoic acid, 5-hydroxy-2-ethylhexanoic acid and 6-hydroxy-2-ethylhexanoic acid.

  DOI：

  10.3109/00498259409043246
• 作为产物：
  描述：

  2-Ethyl-2-(3-hydroxy-butyl)-malonic acid diethyl ester 在 sodium hydroxide 作用下， 生成 2-Ethyl-5-hydroxyhexanoic acid
  参考文献：
  名称：

  Metabolism of 2-ethylhexanol administered orally and dermally to the female Fischer 344 rat

  摘要：

  1. Excretion balance studies were conducted with 2-ethylhexanol (2-EH) in female Fischer 344 rats following single high (500 mg/kg) and low (50 mg/kg) oral doses of [C-14]2-EH, following repeated oral dosing with unlabelled 2-EH at the low level, following dermal exposure for 6 h with a 1 g/kg applied dose of [C-14]2-EH, and following a 1 mg/kg i.v. dose of [C-14]2-EH.2. The high, low and repeated low oral dose studies with 2-EH showed similar excretion balance profiles of [C-14], With some evidence of metabolic saturation at the high dose.3. No evidence of metabolic induction was seen following the repealed low oral dosing.4. All of the oral doses were eliminated rapidly, predominantly in the urine during the first 24 h following dosing.5. The dermal dosing resulted in only about 5% absorption of the 1 g/kg dose, with the major portion of the dose recovered unabsorbed from the dermal exposure cell at 6 h.6. Urinary metabolites eliminated following the oral and dermal doses were predominately glucuronides of oxidized metabolites of 2-EH, including glucuronides of 2-ethyladipic acid, 2-ethylhexanoic acid, 5-hydroxy-2-ethylhexanoic acid and 6-hydroxy-2-ethylhexanoic acid.

  DOI：

  10.3109/00498259409043246

文献信息

• Compositions of iodophenoxy alkanes and iodophenyl ethers for visualization of the gastrointestinal tract
  申请人：NYCOMED IMAGING AS

  公开号：EP0609586A2

  公开（公告）日：1994-08-10

  Disclosed are contrast agents of the formula or pharmaceuticaoly acceptable salts 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, (CR₁R₂)p - (CR₃ = CR₄)mQ, or (CR₁R₂)p - C ≡ C - Q; R₁, R₂, R₃ and R₄ areindependently lower-alkyl, optionally substituted with halo; x is1-4; n is1-5; m is1-15; p is1-10; and Q isH, lower-alkyl, lower-alkenyl, lower-alkynyl, lower-alkylene, aryl, or aryl-lower alkyl.

  公开了式中的造影剂 或其药学上可接受的盐、 水性组合物中的造影剂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，可选择被卤代、氟代低烷基、芳基、低级烷氧基取代、羟基、羧基、低级烷氧基羰基或低级烷氧基羰氧基、(CR₁R₂)p - (CR₃ = CR₄)mQ 或 (CR₁R₂)p - C ≡ C - Q； R₁、R₂、R₃ 和 R₄ 独立为低级烷基，可选被卤代取代； x 为 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。
• Compositions of iodophenoxy alkanes and iodophenyl ethers in film-forming materials for visualization of the gastrointestinal tract
  申请人：NYCOMED IMAGING AS

  公开号：EP0609587A2

  公开（公告）日：1994-08-10

  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 or a pharmaceutically acceptable salt thereof, 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-alkoxycarbonyl or lower-alkoxy-carbonyloxy, (CR1R2)p-CR3 =CR4)mQ, or (CR, R2)p-C=C-Q; Ri, R2, R3 and R4 are independently lower-alkyl, optionally substituted with halo; x 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.

  本发明公开了用于胃肠道口腔或逆行检查的 X 射线造影剂组合物，该组合物由一种可在胃肠道上形成涂层的聚合材料和一种 X 射线产生剂组成。 式的 X 射线产生剂 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、低烷氧基羰基或低烷氧基羰氧基、(CR1R2)p-CR3 =CR4)mQ 或 (CR、R2)p-C=C-Q 取代； Ri、R2、R3 和 R4 独立为低级烷基，可选被卤代取代； x 为 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。
• US5316755A
  申请人：——

  公开号：US5316755A

  公开（公告）日：1994-05-31
• US5326553A
  申请人：——

  公开号：US5326553A

  公开（公告）日：1994-07-05
• US5531979A
  申请人：——

  公开号：US5531979A

  公开（公告）日：1996-07-02