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2-氯甲基噻唑-4-甲酸甲酯 | 321371-29-3

中文名称
2-氯甲基噻唑-4-甲酸甲酯
中文别名
2-(氯甲基)噻唑-4-甲酸甲酯;2-(氯甲基)噻唑-4-羧酸甲酯
英文名称
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
英文别名
methyl 2-(chloromethyl)thiazole-4-carboxylate;2-chloromethyl-1,3-thiazole-4-carboxylic acid methyl ester
2-氯甲基噻唑-4-甲酸甲酯化学式
CAS
321371-29-3
化学式
C6H6ClNO2S
mdl
MFCD08669440
分子量
191.638
InChiKey
SRDRWIMXEFYHIK-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:
    261.2±20.0 °C(Predicted)
  • 密度:
    1.391±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.6
  • 重原子数:
    11
  • 可旋转键数:
    3
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.333
  • 拓扑面积:
    67.4
  • 氢给体数:
    0
  • 氢受体数:
    4

安全信息

  • 海关编码:
    2934100090
  • 包装等级:
    II
  • 危险类别:
    8
  • 危险性防范说明:
    P501,P260,P270,P264,P280,P303+P361+P353,P301+P330+P331,P363,P301+P312+P330,P304+P340+P310,P305+P351+P338+P310,P405
  • 危险品运输编号:
    3261
  • 危险性描述:
    H302,H314

SDS

SDS:dfdbd519a65a4a030a72aa3b2f089d7e
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反应信息

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文献信息

  • A Photochemical Organocatalytic Strategy for the α‐Alkylation of Ketones by using Radicals
    作者:Davide Spinnato、Bertrand Schweitzer‐Chaput、Giulio Goti、Maksim Ošeka、Paolo Melchiorre
    DOI:10.1002/anie.201915814
    日期:2020.6.8
    Reported herein is a visiblelight‐mediated radical approach to the α‐alkylation of ketones. This method exploits the ability of a nucleophilic organocatalyst to generate radicals upon SN2‐based activation of alkyl halides and blue light irradiation. The resulting open‐shell intermediates are then intercepted by weakly nucleophilic silyl enol ethers, which would be unable to directly attack the alkyl
    本文报道了一种可见光介导的自由基对酮进行α-烷基化的方法。该方法利用了亲核有机催化剂在S N上生成自由基的能力基于2的烷基卤化物的激活和蓝光照射。然后,所得的开壳中间体被弱亲核的甲硅烷基烯醇醚截获,它们将无法通过传统的双电子路径直接攻击卤代烷。温和的反应条件使酮的α位置具有与经典阴离子策略不兼容的官能团。此外,该方法的氧化还原中性性质使其与基于鸡纳酮的伯胺催化剂兼容,该催化剂被用于开发酮的对映选择性有机催化自由基α-烷基化的罕见实例。
  • [EN] ARYL DICARBOXAMIDES<br/>[FR] ARYL-DICARBOXAMIDES
    申请人:APPLIED RESEARCH SYSTEMS
    公开号:WO2005011685A1
    公开(公告)日:2005-02-10
    The present invention is related to aryl dicarboxamides of formula (I) and use thereof for the treatment and/or prevention of obesity and/or metabolic disorders mediated by insulin resistance or hyperglycernia, comprising diabetes type I and/or II, inadequate glucose tolerance, insulin resistance, hyperlipidemia, hypertriglyceridemia, hypercholes-terolemia, polycystic ovary syndrome (PCOS). In particular, the present invention is related to the use of aryl dicarboxamides of formula (I) to modulate, notably to inhibit the activity of PTPs. A is an airninocarbonyl moiety; Cy is an aryl, heteroaryl, aryl-heteroaryl, heteroaryl-aryl, aryl-aryl, cycloalkyl or heterocycle group; n is either 0 or 1; R1 and R2 are independently from each other is selected from the group consisting of hydrogen or C1-C6-alkyl; R4 and R5 are each independently from each other selected from the group consisting of H, hydroxy, C1-C6 alkyl, carboxy, C1-C6 alkoxy, C1-C3 alkyl carboxy, C2-C3 alkenyl carboxy, C2-C3 alkynyl carboxy, amino or R4 and R5 may form an unsaturated or saturated heterocyclic ring, whereby at least one of R4 or R5 is not a hydrogen or C1-C6 alkyl.
    本发明涉及式(I)的芳基二羧酰胺及其用于治疗和/或预防肥胖和/或由胰岛素抵抗或高血糖介导的代谢紊乱的使用,包括I型和/或II型糖尿病、葡萄糖耐量不足、胰岛素抵抗、高脂血症、高甘油三酯血症、高胆固醇血症、多囊卵巢综合征(PCOS)。特别是,本发明涉及使用式(I)的芳基二羧酰胺调节,尤其是抑制PTPs的活性。A是基甲酰基团;Cy是芳基、杂芳基、芳基-杂芳基、杂芳基-芳基、芳基-芳基、环烷基或杂环组;n为0或1;R1和R2独立地选自由氢或C1-C6-烷基组成的组;R4和R5各自独立地选自由H、羟基、C1-C6烷基、羧基、C1-C6烷氧基、C1-C3烷基羧基、C2-C3烯基羧基、C2-C3炔基羧基、基组成的组,或者R4和R5可以形成一个不饱和或饱和的杂环,其中至少R4或R5不是氢或C1-C6烷基。
  • Pharmacophore-Based Design of New Chemical Scaffolds as Translational Readthrough-Inducing Drugs (TRIDs)
    作者:Marco Tutone、Ivana Pibiri、Riccardo Perriera、Ambra Campofelice、Giulia Culletta、Raffaella Melfi、Andrea Pace、Anna Maria Almerico、Laura Lentini
    DOI:10.1021/acsmedchemlett.9b00609
    日期:2020.5.14
    Herein we report a computational study to identify new TRID scaffolds. A pharmacophore approach was carried out on compounds that showed readthrough activity. The pharmacophore model applied to screen different libraries containing more than 87000 compounds identified four hit-compounds presenting scaffolds with diversity from the oxadiazole lead. These compounds have been synthesized and tested using
    翻译通读诱导药物(TRIDs)可以挽救遗传性疾病中功能性全长蛋白质的表达,例如由早熟终止密码子(PTC)引起的囊性纤维化。已经开发出小分子作为TRID,以在识别PTC时欺骗核糖体机制。在本文中,我们报告了一项计算研究,以识别新的TRID支架。对具有通读活性的化合物进行了药效团方法。用于筛选包含87000多种化合物的不同文库的药效团模型确定了4种命中化合物,呈现出与恶二唑不同的支架。这些化合物已使用带有UGA PTC的Fluc报告分子合成和测试。此外,评估了细胞毒性作用和CFTR蛋白的表达。这些化合物
  • <i>endo</i>- <i>versus exo</i>-Cyclic coordination in copper complexes with methylthiazolylcarboxylate tacn derivatives
    作者:Amaury Guillou、Luís M. P. Lima、David Esteban-Gómez、Rita Delgado、Carlos Platas-Iglesias、Véronique Patinec、Raphaël Tripier
    DOI:10.1039/c9dt01366k
    日期:——
    described. Their complexation behaviour with 1 or 1.5 equivalents of metal was studied on the basis of preliminary results showing the tendency of tha arms to form exocyclic polynuclear species. The solid state studies of the Cu(II) and Zn(II) complexes were investigated and some of their structures were characterised by X-ray diffraction. The physicochemical properties of the complexes in solution
    已研究了三个以TAcn(1,4,7-三氮杂环壬烷)为基础的配体,它们被甲基噻唑羧酸盐(tha)和/或甲基噻唑基(th)臂取代,用于研究的络合作用,旨在研究羧酸盐基团对Cu(II),其可以呈现内-或外-环配位。合成了两个新的配体:带有3个甲基噻唑羧酸酯臂的TAcn H 3 no3tha和带有1个甲基噻唑羧酸酯臂和2个甲基噻唑羧酸酯臂的h 2 no1th2tha TAcn,而H no2th1tha已经描述过了。在初步结果的基础上研究了它们与1或1.5当量的属的络合行为,表明tha臂形成环外多核物种的趋势。进行了固态研究的Cu(II)和Zn(II)配合物,并通过X射线衍射对其某些结构进行了表征。还通过电位测量,紫外可见光谱,EPR和计算研究,相应的Zn(II)配合物的NMR表征以及电化学氧化还原行为,研究了该配合物在溶液中的理化性质。单核和三核配合物ML和M 3 L 2当由TACN平
  • [EN] USE OF 1H-INDAZOLE-3-CARBOXAMIDE COMPOUNDS AS GLYCOGEN SYNTHASE KINASE 3 BETA INHIBITORS<br/>[FR] UTILISATION DES COMPOSÉS 1H-INDAZOLE-3-CARBOXAMIDE EN TANT QU'INHIBITEURS DE LA GLYCOGÈNE SYNTHASE KINASE 3 BÊTA
    申请人:ACRAF
    公开号:WO2013124169A1
    公开(公告)日:2013-08-29
    1 H-indazole-3-carboxamide compounds as glycogen synthase kinase 3 beta inhibitors. The present invention relates to the 1 H-indazole-3-carboxamide compounds for use as glycogen synthase kinase 3 beta (GSK-33) inhibitors and to their use in the treatment of GSK-3p-related disorders such as, for example, (i) insulin-resistance disorders; (ii) neurodegenerative diseases; (iii) mood disorders; (iv) schizophrenic disorders; (v) cancerous disorders; (vi) inflammation, (vii) substance abuse disorders; and (viii) epilepsies.
    1- H-吲唑-3-羧酰胺化合物作为糖原合成酶激酶3β抑制剂。本发明涉及用于作为糖原合成酶激酶3β(GSK-33)抑制剂的1- H-吲唑-3-羧酰胺化合物,以及它们在治疗GSK-3β相关疾病中的应用,例如(i)胰岛素抵抗性疾病;(ii)神经退行性疾病;(iii)情绪障碍;(iv)精神分裂症性障碍;(v)癌症性障碍;(vi)炎症;(vii)物质滥用障碍;以及(viii)癫痫。
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