4,4-二甲基吡咯烷-3-醇盐酸盐 | 24463-56-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4,4-二甲基吡咯烷-3-醇盐酸盐
• 中文别名: 4-异丙基-4H-1,2,4-三唑
• 英文名称: 4-propan-2-yl-1,2,4-triazole
• 英文别名: 4-isopropyl-1,2,4-triazole；4-Isopropyl-4H-1,2,4-triazole
• CAS: 24463-56-7
• 化学式: C₅H₉N₃
• 分子量: 111.147
• InChiKey: UJAKGOWRYPECKS-UHFFFAOYSA-N

物化性质

• 沸点：
  194.3±23.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 储存条件：
  室温

反应信息

• 作为反应物：
  描述：

  4,4-二甲基吡咯烷-3-醇盐酸盐 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 caesium carbonate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 司隆色替
  参考文献：
  名称：

  [EN] PROCESSES FOR PREPARING ASK1 INHIBITORS
  [FR] PROCÉDÉS DE PRÉPARATION D'INHIBITEURS DE L'ASK1

  摘要：

  本公开提供了制备式(A)化合物的方法，该化合物具有凋亡信号调节激酶（"ASK1"）抑制活性，因此在治疗肾病、糖尿病肾病和肾纤维化等疾病方面具有用处。该公开还提供了合成中间体化合物。

  公开号：

  WO2016106384A1
• 作为产物：
  描述：

  1H-1,2,4-三唑 、 2-碘代丙烷 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 四氢呋喃 为溶剂， 以77%的产率得到1-(1-甲基乙基)-1H-1,2,4-噻唑
  参考文献：
  名称：

  An investigation into the alkylation of 1,2,4-triazole

  摘要：

  The alkylation of 1,2,4-triazole with 4-nitrobenzyl halides and a variety of bases afforded the 1- and 4-alkylated isomers with a consistent regioselectivity of 90:10. Previously reported regiospecific alkylations of 1,2,4-triazole were re-examined and the quoted isomer ratios were shown to depend on the isolation procedure. The use of DBU as base in the alkylation of 1,2,4-triazole allows for a convenient and high yielding synthesis of 1-substituted-1,2,4-triazoles. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)02272-8

文献信息

• 1,2,4-triazole-derived N-heterocyclic carbene complexes of platinum(II) as catalysts for hydroamination reactions and active anticancer agents
  作者：Van Ha Nguyen、Hung Huy Nguyen、Huy Hoang Do

  DOI：10.1016/j.inoche.2020.108173

  日期：2020.11

  Abstract A series of five platinum(II) complexes of 1,2,4-triazole derived N-heterocylcic carbenes (R-tazy) with generic formula cis-[PtCl2(R-tazy)(DMSO)] (DMSO = dimethyl sulfoxide) have been successfully synthesized. The complexes feature the carbenes with the same benzyl wingtip, but are differed by their N-4 substituent (R = isopropyl (1), cyclohexyl (2), phenyl (3), mesityl (4) and 2,6-diisopropylphenyl

  摘要 一系列 1,2,4-三唑衍生的 N-杂环卡宾 (R-tazy) 的五种铂 (II) 配合物，通式为 cis-[PtCl2(R-tazy)(DMSO)] (DMSO = 二甲亚砜)已成功合成。这些配合物的特征是卡宾具有相同的苄基翼尖，但它们的 N-4 取代基不同（R = 异丙基 (1)、环己基 (2)、苯基 (3)、甲基苯 (4) 和 2,6-二异丙基苯基 (5) ))。通过多核（1H，13C1H}）磁共振波谱、质谱、元素分析和单晶X射线衍射（对于2）对两种新化合物1和2进行了表征。苄基和 κ-S-二甲基亚砜的受阻旋转使用 NMR 光谱进行阐明，并通过密度泛函理论 (DFT) 计算进行合理化。尤其，发现这五种配合物是在三氟甲磺酸银 (I) 添加剂存在下使用芳香胺进行苯乙炔分子间加氢胺化的活性催化剂。此外，所有五种复合物对人口腔癌 (KB)、人乳腺癌 (MCF-7) 和人结直肠癌 (HT-29)
• Iron(II) Complexes with 4-R-1,2,4-Triazoles (R = Ethyl, Propyl, Isopropyl): Synthesis and Properties
  作者：M. B. Bushuev、L. G. Lavrenova、V. N. Ikorskii、Yu. G. Shvedenkov、V. A. Varnek、L. A. Sheludyakova、S. V. Larionov

  DOI：10.1023/b:ruco.0000022805.47477.75

  日期：2004.4

  Fe(II) complexes with 4-R-1,2,4-triazoles of compositions FeL(3)A(2) . nH(2)O (where L is 4-propyl-1,2,4-triazol; A is Br- (n = 4), CF3SO3- (n = 5)), and FeL(2)A(2) . nH(2)O (where L are 4-ethyl-, 4-propyl-, 4-isopropyl- 1,2,4-triazoles (Ettrz, Prtrz, Iprtrz, respectively), A = NCS-, NO3- (n = 0-2)) were synthesized. Magnetochernical studies revealed that FeL(3)A(2) . nH(2)O complexes exhibit reversible spin transition (ST) (1)A(1) reversible arrow T-5(2) that is accompanied by thermochromism (a reversible change of color rose reversible arrow white). The temperatures of direct (Tsup arrow) and reverse (Tsdown arrow) spin transitions are, respectively, 252 and 247 K for Fe(Prtrz)(3)Br-2 . (H2O)-H-4 and 207 and 202 K for Fe(Prtrz)(3)(CF3SO3)(2) . 5H(2)O. Dehydration of the complexes is attended by significant changes in the type and temperatures of ST.
• Kolnaar, Jeroen J. A.; Van Dijk, Gytha; Kooijman, Huub, Inorganic Chemistry, 1997, vol. 36, # 11, p. 2433 - 2440
  作者：Kolnaar, Jeroen J. A.、Van Dijk, Gytha、Kooijman, Huub、Spek, Anthony L.、Ksenofontov, Vadim G.、Guetlich, Philipp、Haasnoot, Jaap G.、Reedijk, Jan

  DOI：——

  日期：——
• [EN] PROCESSES FOR PREPARING ASK1 INHIBITORS<br/>[FR] PROCÉDÉS DE PRÉPARATION D'INHIBITEURS DE L'ASK1
  申请人：GILEAD SCIENCES INC

  公开号：WO2016106384A1

  公开（公告）日：2016-06-30

  The present disclosure provides processes for the preparation of a compound of formula (A) which exhibits apoptosis signal-regulating kinase ("ASK1") inhibitory activity and is thus useful in the treatment of diseases such as kidney disease, diabetic nephropathy and kidney fibrosis. The disclosure also provides compounds that are synthetic intermediates.

  本公开提供了制备式(A)化合物的方法，该化合物具有凋亡信号调节激酶（"ASK1"）抑制活性，因此在治疗肾病、糖尿病肾病和肾纤维化等疾病方面具有用处。该公开还提供了合成中间体化合物。
• An investigation into the alkylation of 1,2,4-triazole
  作者：Paul G Bulger、Ian F Cottrell、Cameron J Cowden、Antony J Davies、Ulf-H Dolling

  DOI：10.1016/s0040-4039(99)02272-8

  日期：2000.2

  The alkylation of 1,2,4-triazole with 4-nitrobenzyl halides and a variety of bases afforded the 1- and 4-alkylated isomers with a consistent regioselectivity of 90:10. Previously reported regiospecific alkylations of 1,2,4-triazole were re-examined and the quoted isomer ratios were shown to depend on the isolation procedure. The use of DBU as base in the alkylation of 1,2,4-triazole allows for a convenient and high yielding synthesis of 1-substituted-1,2,4-triazoles. (C) 2000 Elsevier Science Ltd. All rights reserved.