n-butyl 4-aminobutyrate hydrochloride | 29840-54-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: n-butyl 4-aminobutyrate hydrochloride
• 英文别名: γ-aminobutyric acid n-butyl ester hydrochloride salt；butyl 4-aminobutanoate hydrochloride；4-aminobutanoic acid, n-butyl ester, hydrochloride；butyl 4-aminobutanoate;hydrochloride
• CAS: 29840-54-8
• 化学式: C₈H₁₇NO₂*ClH
• 分子量: 195.689
• InChiKey: BYVHTLOCNVCJOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.49
• 重原子数：
  12
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  52.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  n-butyl 4-aminobutyrate hydrochloride 在 六氯环三磷腈 作用下， 以 三乙胺 为溶剂， 反应 24.0h， 生成 、
  参考文献：
  名称：

  带有套索的环磷腈：磁共振成像剂的潜在分子坟墓

  摘要：

  摘要 通过六氯环三磷腈与氨基酯盐酸盐的氨解，然后进行标准碱水解制备了带有套索的环磷腈。这些穴状配体实际上能够络合稳定常数大于 10 28 的钆阳离子；这远大于经典磁共振成像剂的值。不幸的是，这些穴状化合物在生理血清中太难溶而不能以容易的方式用于临床目的。

  DOI：

  10.1016/0022-2860(93)80291-3
• 作为产物：
  描述：

  tert-butyl 3-(butoxycarbonyl)propylcarbamate 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 反应 5.0h， 以100%的产率得到n-butyl 4-aminobutyrate hydrochloride
  参考文献：
  名称：

  Structure–activity relationship studies of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propoxypropyl)thiourea, a non-nucleoside reverse transcriptase inhibitor of human immunodeficiency virus type-1

  摘要：

  The reverse transcriptase (RT) of the human immunodeficiency virus type-1 (HIV-1) is still a prime target for drug development due to the continuing need to block drug-resistant RT mutants by new inhibitors. We have previously identified 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propoxypropyl)thiourea, compound 1, as a potent RI inhibitor from an available chemical library. Here, we further modified this compound to study structure activity relationships when replacing various groups in the molecule. Different functional groups were systematically introduced on the aromatic ring and the aliphatic chain of the compound was modified. The effect of these modifications on viral infectivity was then evaluated. The most potent compound found was propyl 4-(amino-N-(4-chloro-2,5-dimethoxyphenyl)methanethioamino)butanoate, 45c, which inhibited infectivity with a calculated IC50 of about 1.1 mu M. Docking studies identified potential important interactions between the top scoring ligands and HIV-1 RT, and the predicted relative affinity of the ligands was found to be in agreement with the experimental results. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.11.003

文献信息

• .gamma.-Aminobutyric acid esters. I. Synthesis, brain uptake, and pharmacological studies of aliphatic and steroid esters of .gamma.-aminobutyric acid
  作者：Victor E. Shashoua、James N. Jacob、Richard Ridge、Alexander Campbell、Ross J. Baldessarini

  DOI：10.1021/jm00371a018

  日期：1984.5

  Labeled and unlabeled aliphatic and steroid esters of gamma-amino[U-14C]butyric acid (GABA) were synthesized and tested for their capacity to penetrate the blood-brain barrier and for evidence of central neuropharmacological activity in rodents. The uptake of the labeled 9,12,15- octadecatrienyl ( linolenyl ), 3-cholesteryl, 1-butyl, and the 9-fluoro-11 beta,17-dihydroxy-16 alpha-methyl-3,20- dioxopregna

  合成了标记和未标记的γ-氨基[U-14C]丁酸（GABA）的脂族和甾族酯，并测试了它们穿透血脑屏障的能力以及啮齿动物中枢神经药理活性的证据。摄取标记的9,12,15-十八碳三烯基（亚油基），3-胆固醇基，1-丁基和9-氟-11β，17-二羟基-16α-甲基-3,20-二氧杂戊烷-1， GABA进入小鼠大脑的4-dien-21-基（地塞米松）酯分别比GABA增加2倍，25倍，74倍和81倍。GABA的胆固醇酯以剂量依赖的方式抑制了小鼠和大鼠的一般运动活动，而1-丁基酯，亚麻烯基酯和地塞米松酯则没有活性。研究水解速率，GABA受体结合能力，
• [EN] MULTIFUNCTIONAL RADICAL QUENCHERS<br/>[FR] AGENTS D'EXTINCTION DE RADICAUX MULTIFONCTIONNELS
  申请人：UNIV ARIZONA

  公开号：WO2014059158A1

  公开（公告）日：2014-04-17

  The invention provides a compound of formula (I): [insert formula (I)] wherein X, Y, and R1-R4 have any of the values defined in the specification, and salts thereof, as well as compositions comprising the compounds or salts. The compounds are useful for treating diseases associated with impaired mitochondrial function in an animal.

  该发明提供了一个式(I)的化合物：[插入式(I)的公式]其中X、Y和R1-R4具有规范中定义的任何值，以及其盐，以及包含该化合物或盐的组合物。这些化合物对于治疗与动物中受损线粒体功能相关的疾病是有用的。
• 1,3-Benzodithiolanes
  申请人：E. R. Squibb & Sons, Inc.

  公开号：US04104467A1

  公开（公告）日：1978-08-01

  Compounds having the formula ##STR1## and the pharmaceutically acceptable salts thereof, wherein R.sub.1 is hydrogen, halogen, trifluoromethyl, alkyl, alkoxy, nitro, amino, or hydroxy; and R.sub.2 is an amino group, a 5- or 6-membered heterocyclic group, a 3-indolyl group, carboxyl, or alkoxycarbonyl; and n is 0, 1, 2, 3, 4 or 5; have antiinflammatory activity.

  具有以下结构式##STR1##及其药用可接受的盐的化合物，其中R.sub.1是氢、卤素、三氟甲基、烷基、烷氧基、硝基、氨基或羟基；R.sub.2是氨基、5-或6-成员杂环基、3-吲哚基、羧基或烷氧羰基；n为0、1、2、3、4或5；具有抗炎活性。
• MULTIFUNCTIONAL RADICAL QUENCHERS
  申请人：MADATHIL Manikandadas, Mathilakathu

  公开号：US20150274628A1

  公开（公告）日：2015-10-01

  The invention provides a compound of formula (I): [insert formula (I)] wherein X, Y, and R 1 -R 4 have any of the values defined in the specification, and salts thereof, as well as compositions comprising the compounds or salts. The compounds are useful for treating diseases associated with impaired mitochondrial function in an animal.

  本发明提供了式(I)的化合物：[插入式(I)]，其中X、Y和R1-R4具有规范中定义的任何值，以及其盐，以及包含这些化合物或盐的组合物。这些化合物可用于治疗动物中与受损线粒体功能相关的疾病。
• US9957214B2
  申请人：——

  公开号：US9957214B2

  公开（公告）日：2018-05-01