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PCM-0102355 | 874594-88-4

中文名称
——
中文别名
——
英文名称
PCM-0102355
英文别名
4-tert-butyl-N'-(2-chloroacetyl)benzohydrazide
PCM-0102355化学式
CAS
874594-88-4
化学式
C13H17ClN2O2
mdl
MFCD01121183
分子量
268.743
InChiKey
YYEKYRASPNSQDE-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    467.0±45.0 °C(Predicted)
  • 密度:
    1.166±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    3
  • 重原子数:
    18
  • 可旋转键数:
    3
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.384
  • 拓扑面积:
    58.2
  • 氢给体数:
    2
  • 氢受体数:
    2

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    参考文献:
    名称:
    Synthesis and Antimicrobial Properties of 1,3,4-Oxadiazole Analogs Containing Dibenzosuberane Moiety
    摘要:
    A series of ten novel 1,3,4-oxadiazole analogs containing dibenzosuberane moiety were synthesized using linear as well as convergent synthesis approach. All the compounds were characterized by mass spectrometry, infrared (IR), H-1 and C-13 nuclear magnetic resonance (H-1 NMR and C-13 NMR) spectroscopies and elemental analysis. These compounds were evaluated for antibacterial and antifungal activities. Among ten analogs, four compounds, namely, 8a, 8d, 8e and 8j were found to be highly active antibacterial and antifungal agents.
    DOI:
    10.5935/0103-5053.20130275
  • 作为产物:
    描述:
    对叔丁基苯甲酸4-二甲氨基吡啶三乙胺N,N'-二环己基碳二亚胺三氟乙酸 作用下, 以 二氯甲烷甲苯 为溶剂, 反应 32.25h, 生成 PCM-0102355
    参考文献:
    名称:
    Structural Variations in the Central Heterocyclic Scaffold of Tripartite 2,6-Difluorobenzamides: Influence on Their Antibacterial Activity against MDR Staphylococcus aureus
    摘要:
    本研究制备了五个系列的杂环三方 2,6-二氟苯甲酰胺,即 1,2,3-三唑、1,2,4- 和 1,3,4-恶二唑,它们是已报道的抗葡萄球菌模型化合物的类似物。目的是研究杂环中心支架的性质对三种金黄色葡萄球菌菌株(包括两种耐药菌株)生物活性的影响。在新收集的 15 种化合物中,一种 3-(4-叔丁基苯基)-1,2,4-恶二唑通过一个亚甲基与 2,6-二氟苯甲酰胺分子相连(II.c),根据菌株的不同,其最小抑制浓度介于 0.5 至 1 µg/mL 之间。随后对 II.c 进行的研究表明,它以细菌的分裂体为靶标,对人类没有细胞毒性。
    DOI:
    10.3390/molecules27196619
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文献信息

  • Synthesis of Pyrimidones and Evaluation of Their Xanthine Oxidase Inhibitory and Antioxidant Activities
    作者:Handuvinahalli Devanna Gurupadaswamy、Virupaksha Girish、Farhan Zameer、Raghavendra Hegdekatte、Jyoti Bala Chauhan、Shaukath Ara Khanum
    DOI:10.1002/ardp.201300240
    日期:2013.11
    effectively lower urate levels. In this view, we describe the xanthine oxidase (XO) inhibitory activities of the synthesized compounds 5a–j and also their antioxidant activities. Compounds 5c, 5d, 5f, 5h, and 5j exhibited good inhibitory activities against XO. On the other hand, compounds 5g and 5j exhibited moderate antioxidant activity.
    痛风患病率的增加伴随着越来越多的患者对现有的降尿酸治疗不耐受或难以治愈。这种代谢性疾病是一种常见疾病,在 30 岁以上男性和 50 岁以上女性中患病率较高。这些发现强调了有效降低尿酸水平的新兴治疗方法的必要性。从这个角度来看,我们描述了合成化合物 5a-j 的黄嘌呤氧化酶 (XO) 抑制活性以及它们的抗氧化活性。化合物5c、5d、5f、5h和5j对XO表现出良好的抑制活性。另一方面,化合物 5g 和 5j 表现出中等的抗氧化活性。
  • Anthracene-tethered aminomethyl oxadiazole chemosensor: a probe offering selective chromo- and fluorogenic signalings for targeting Cu(II)
    作者:Sabir H. Mashraqui、Tabrez Khan、Mukesh Chandiramani、Rupesh Betkar、Kiran Poonia
    DOI:10.1007/s10847-009-9717-4
    日期:2010.8
    A new optical chemosensor featuring anthracene as a fluorophore and an aminomethyl oxadiazole moiety as a bidentate chelate has been synthesized. From photophysical studies, we find the probe to offer remarkably selective chromo- and fluorogenic signaling responses towards biologically and environmentally significant Cu2+. In the presence of Cu2+, fluorescence is quenched to the extent of 95%, while the absorbance due to the anthracene chromophore is nearly completely bleached out. On the other hand, Li+, Na+, K+, Ba2+, Ca2+, Zn2+, Mg2+, Cd2+, Co2+, Ni2+, Ag+, Pb2+ and Hg2+ even at 10 times higher concentration than Cu2+ do not cause detectable photophysical perturbations. The stability constants, logK for Cu2+ were calculated to be 4.36 and 4.76 on the basis of spectrophotometric and fluorimetric titrations, respectively. However, logKs for other metal ions are too low (<0.1) to pose any interferences in the optical detection of Cu2+. Though, not fully defined, the uncommon phenomenon of the absorbance bleaching by Cu2+ is tentatively explained by invoking the involvement of non-covalent anthracene-Cu2+ complex.
    我们合成了一种新的光学化学传感器,它以蒽为荧光团,以氨基甲基噁二唑分子为双叉螯合物。通过光物理研究,我们发现该探针对具有生物和环境意义的 Cu2+ 具有显著的选择性发色和荧光信号反应。在 Cu2+ 存在的情况下,荧光被淬灭 95%,而蒽发色团的吸光度几乎完全被漂白。另一方面,Li+、Na+、K+、Ba2+、Ca2+、Zn2+、Mg2+、Cd2+、Co2+、Ni2+、Ag+、Pb2+ 和 Hg2+ 即使浓度比 Cu2+ 高 10 倍,也不会引起可检测到的光物理扰动。根据分光光度法和荧光滴定法计算,Cu2+ 的稳定常数 logK 分别为 4.36 和 4.76。然而,其他金属离子的 logK 太低(0.1),不会对 Cu2+ 的光学检测造成任何干扰。Cu2+ 对吸光的漂白这一不常见的现象虽然还没有完全确定,但可以初步解释为非共价蒽-Cu2+ 复合物的参与。
  • Synthesis and Antimicrobial Properties of 1,3,4-Oxadiazole Analogs Containing Dibenzosuberane Moiety
    作者:Manjunath Moger、Vijay Satam、Darshan Raj C. Govindaraju、A. S. Paniraj、Vadiraj S. Gopinath、Rama Mohan Hindupura、Hari N. Pati
    DOI:10.5935/0103-5053.20130275
    日期:——
    A series of ten novel 1,3,4-oxadiazole analogs containing dibenzosuberane moiety were synthesized using linear as well as convergent synthesis approach. All the compounds were characterized by mass spectrometry, infrared (IR), H-1 and C-13 nuclear magnetic resonance (H-1 NMR and C-13 NMR) spectroscopies and elemental analysis. These compounds were evaluated for antibacterial and antifungal activities. Among ten analogs, four compounds, namely, 8a, 8d, 8e and 8j were found to be highly active antibacterial and antifungal agents.
  • Structural Variations in the Central Heterocyclic Scaffold of Tripartite 2,6-Difluorobenzamides: Influence on Their Antibacterial Activity against MDR Staphylococcus aureus
    作者:Thibaut Barbier、Cédric Badiou、Floriane Davy、Yves Queneau、Oana Dumitrescu、Gérard Lina、Laurent Soulère
    DOI:10.3390/molecules27196619
    日期:——

    Five series of heterocyclic tripartite 2,6-difluorobenzamides, namely 1,2,3-triazoles, 1,2,4- and 1,3,4-oxadiazoles, analogs of reported model anti-staphylococcal compounds, were prepared. The purpose was to investigate the influence of the nature of the heterocyclic central scaffold on the biological activity against three strains of S. aureus, including two drug-resistant ones. Among the 15 compounds of the new collection, a 3-(4-tert-butylphenyl)-1,2,4-oxadiazole linked via a methylene group with a 2,6-difluorobenzamide moiety (II.c) exhibited a minimal inhibitory concentration between 0.5 and 1 µg/mL according to the strain. Subsequent studies on II.c demonstrated no human cytotoxicity, while targeting the bacterial divisome.

    本研究制备了五个系列的杂环三方 2,6-二氟苯甲酰胺,即 1,2,3-三唑、1,2,4- 和 1,3,4-恶二唑,它们是已报道的抗葡萄球菌模型化合物的类似物。目的是研究杂环中心支架的性质对三种金黄色葡萄球菌菌株(包括两种耐药菌株)生物活性的影响。在新收集的 15 种化合物中,一种 3-(4-叔丁基苯基)-1,2,4-恶二唑通过一个亚甲基与 2,6-二氟苯甲酰胺分子相连(II.c),根据菌株的不同,其最小抑制浓度介于 0.5 至 1 µg/mL 之间。随后对 II.c 进行的研究表明,它以细菌的分裂体为靶标,对人类没有细胞毒性。
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