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甲基(5-甲基-1,2-恶唑-3-基)氨基甲酸酯 | 55808-09-8

中文名称
甲基(5-甲基-1,2-恶唑-3-基)氨基甲酸酯
中文别名
——
英文名称
methyl (5-methylisoxazol-3-yl)carbamate
英文别名
(5-methyl-isoxazol-3-yl)-carbamic acid methyl ester;methyl N-(5-methyl-1,2-oxazol-3-yl)carbamate
甲基(5-甲基-1,2-恶唑-3-基)氨基甲酸酯化学式
CAS
55808-09-8
化学式
C6H8N2O3
mdl
——
分子量
156.141
InChiKey
PGAMVHCCVDEFRS-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

计算性质

  • 辛醇/水分配系数(LogP):
    0.7
  • 重原子数:
    11
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.33
  • 拓扑面积:
    64.4
  • 氢给体数:
    1
  • 氢受体数:
    4

反应信息

  • 作为反应物:
    描述:
    甲基(5-甲基-1,2-恶唑-3-基)氨基甲酸酯2-氯-4-(6,7-二甲氧基-4-基氧基)苄胺吡啶 作用下, 以 N,N-二甲基乙酰胺 为溶剂, 反应 5.0h, 以12.9 g的产率得到N-[2-氯-4-[(6,7-二甲氧基-4-喹啉基)氧基]苯基]-N’-(5-甲基-3-异恶唑基)脲
    参考文献:
    名称:
    A New and Practical Synthesis of Tivozanib
    摘要:
    New and improved synthetic route of tivozanib is described on a hectogram scale. An reduction cyclization process to prepare the key intermediate 6,7-dimethoxyquinolin-4-ol from the 3-(dimethylamino)-1-(2-nitrophenyl)prop-2-en-l-one compound at H-2/Ni condition is adopted in good result. Commercially available materials, simple reaction and operation are used, including nitration, condensation, hydrogenation, chlorination and so on, to give the final product in 28.7% yield over six steps and 98.9% purity (HPLC).
    DOI:
    10.3987/com-16-13555
  • 作为产物:
    参考文献:
    名称:
    A New and Practical Synthesis of Tivozanib
    摘要:
    New and improved synthetic route of tivozanib is described on a hectogram scale. An reduction cyclization process to prepare the key intermediate 6,7-dimethoxyquinolin-4-ol from the 3-(dimethylamino)-1-(2-nitrophenyl)prop-2-en-l-one compound at H-2/Ni condition is adopted in good result. Commercially available materials, simple reaction and operation are used, including nitration, condensation, hydrogenation, chlorination and so on, to give the final product in 28.7% yield over six steps and 98.9% purity (HPLC).
    DOI:
    10.3987/com-16-13555
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文献信息

  • PHOSPHOROUS DERIVATIVES AS KINASE INHIBITORS
    申请人:ARIAD PHARMACEUTICALS, INC.
    公开号:US20150225436A1
    公开(公告)日:2015-08-13
    The invention features compounds of the general formula: in which the variable groups are as defined herein, and to their preparation and use.
    该发明涉及一般式化合物:其中变量基团如本文所定义,以及它们的制备和使用。
  • Phosphorus Derivatives as Kinase Inhibitors
    申请人:ARIAD PHARMACEUTICALS, INC.
    公开号:US20130225527A1
    公开(公告)日:2013-08-29
    The invention features compounds of the general formula: in which the variable groups are as defined herein, and to their preparation and use.
    本发明涉及一般式化合物:其中变量基团的定义如本文所述,以及其制备和使用。
  • 3-Isoxazolylurea derivatives
    申请人:Shionogi & Co., Ltd.
    公开号:US04062861A1
    公开(公告)日:1977-12-13
    Isoxazole derivatives represented by the formula: ##STR1## wherein R represents hydrogen, alkyl group, or aryl group, R.sup.1 represents hydrogen, or alkyl group, R.sup.2 represents acyl group, a ##STR2## group [R.sup.3 and R.sup.4 each represent hydrogen, alkyl group, alkenyl group, alkynyl group, aralkyl group, aryl group, alkoxy group, or alkylthio group; or optionally R.sup.3 and R.sup.4 are combined with each other directly or indirectly including another hetero atom (nitrogen, oxygen, or sulfur) to form a nitrogen-containing ring], or a --CO--Y--R.sup.5 group [R.sup.5 represents alkyl group, alkenyl group, alkynyl group, aralkyl group, or aryl group, and Y represents oxygen, or sulfur], and X represents hydrogen, alkyl group, or halogen, or R and X are optionally combined each other to form an alkylene group, said alkyl group, aralkyl group, and aryl group each being optionally substituted with one or more members selected from halogen, alkyl group, alkoxy group, nitro group, and hydroxy group, are prepared by eleven routes. The isoxazole derivatives are useful as herbicides.
    以式子表示的异噁唑衍生物:##STR1## 其中 R 代表氢、烷基或芳基,R.sup.1 代表氢或烷基,R.sup.2 代表酰基、一个 ##STR2## 基团 [R.sup.3 和 R.sup.4 各自代表氢、烷基、烯基、炔基、芳基烷基、芳基、烷氧基或烷硫基;或可选地,R.sup.3 和 R.sup.4 直接或间接地与彼此结合,包括另一个杂原子(氮、氧或硫)以形成含氮环],或一个 --CO--Y--R.sup.5 基团 [R.sup.5 代表烷基、烯基、炔基、芳基烷基或芳基,Y 代表氧或硫],X 代表氢、烷基或卤素,或 R 和 X 可以可选地结合在一起形成烷基基团,其中所述烷基、芳基烷基和芳基均可选择地用一个或多个从卤素、烷基、烷氧基、硝基和羟基中选择的成员进行取代,通过十一种途径制备这些异噁唑衍生物。这些异噁唑衍生物可用作除草剂。
  • Herbicidal compositions containing 3-isoxazolylurea derivatives
    申请人:Shionogi & Co., Ltd.
    公开号:US04111680A1
    公开(公告)日:1978-09-05
    Isoxazole derivatives represented by the formula: ##STR1## wherein R represents hydrogen, alkyl group, or aryl group, R.sup.1 represents hydrogen, or alkyl group, R.sup.2 represents acyl group, a ##STR2## group [R.sup.3 and R.sup.4 each represent hydrogen, alkyl group, alkenyl group, alkynyl group, aralkyl group, aryl group, alkoxy group, or alkylthio group; or optionally R.sup.3 and R.sup.4 are combined with each other directly or indirectly including another hetero atom (nitrogen, oxygen, or sulfur) to form a nitrogen-containing ring], or a --CO--Y--R.sup.5 group [R.sup.5 represents alkyl group, alkenyl group, alkynyl group, aralkyl group, or aryl group, and Y represents oxygen, or sulfur], and X represents hydrogen, alkyl group, or halogen, or R and X are optionally combined each other to form an alkylene group, said alkyl group, aralkyl group, and aryl group each being optionally substituted with one or more members selected from halogen, alkyl group, alkoxy group, nitro group, and hydroxy group, are prepared by 11 routes. The isoxazole derivatives are useful as herbicides.
    公式表示的异唑啉衍生物:##STR1##其中R代表氢、烷基或芳基,R.sup.1代表氢或烷基,R.sup.2代表酰基、##STR2##基[R.sup.3和R.sup.4分别代表氢、烷基、烯基、炔基、芳基烷基、芳基、烷氧基或烷基硫基;或R.sup.3和R.sup.4可直接或间接地与彼此结合,包括另一种杂原子(氮、氧或硫)以形成含氮环],或--CO--Y--R.sup.5基团[R.sup.5代表烷基、烯基、炔基、芳基烷基或芳基,Y代表氧或硫],X代表氢、烷基或卤素,或R和X可选地结合在一起形成烷基基团,所述烷基、芳基烷基和芳基可选择地用一种或多种从卤素、烷基、烷氧基、硝基和羟基中选择的成员进行取代,通过11种途径制备。该异唑啉衍生物可用作除草剂。
  • 3-Isoxazolylcarbamate derivatives
    申请人:Shionogi & Co., Ltd.
    公开号:US04116671A1
    公开(公告)日:1978-09-26
    Isoxazole derivatives represented by the formula: ##STR1## wherein R represents hydrogen, alkyl group, or aryl group, R.sup.1 represents hydrogen, or alkyl group, R.sup.2 represents acyl group, a ##STR2## group [R.sup.3 and R.sup.4 each represent hydrogen, alkyl group, alkenyl group, alkynyl group, aralkyl group, aryl group, alkoxy group, or alkylthio group; or optionally R.sup.3 and R.sup.4 are combined with each other directly or indirectly including another hetero atom (nitrogen, oxygen, or sulfur) to form a nitrogen-containing ring], or a --CO--Y--R.sup.5 group [R.sup.5 represents alkyl group, alkenyl group, alkynyl group, aralkyl group, or aryl group, and Y represents oxygen, or sulfur], and X represents hydrogen, alkyl group, or halogen, or R and X are optionally combined each other to form an alkylene group, said alkyl group, aralkyl group, and aryl group each being optionally substituted with one or more members selected from halogen, alkyl group, alkoxy group, nitro group, and hydroxy group, are prepared by eleven routes. The isoxazole derivatives are useful as herbicides.
    以下是式子的中文翻译: 该分子式代表的异唑烷衍生物:##STR1## 其中 R 代表氢、烷基或芳基,R.sup.1 代表氢或烷基,R.sup.2 代表酰基、##STR2##基[R.sup.3和R.sup.4分别代表氢、烷基、烯基、炔基、芳基烷基、芳基、烷氧基或烷硫基;或可选择R.sup.3和R.sup.4直接或间接地与另一个杂原子(氮、氧或硫)结合以形成含氮环],或者是一个--CO--Y--R.sup.5基团[R.sup.5代表烷基、烯基、炔基、芳基烷基或芳基,Y代表氧或硫],X代表氢、烷基或卤素,或者R和X可选择彼此结合以形成一个烷基基团,所述烷基、芳基烷基和芳基中的每一个均可选择用一个或多个从卤素、烷基、烷氧基、硝基和羟基中选择的成员进行取代,通过11种途径制备得到。该异唑烷衍生物可用作除草剂。
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同类化合物

辛基羟乙基咪唑啉 辛基羟乙基咪唑啉 肉豆蔻基羟乙基咪唑啉 甲基-(1-甲基-吡咯烷-2-亚基)-胺 甲基(5-甲基-1,2-恶唑-3-基)氨基甲酸酯 油基胺乙基咪唑啉 氯代醋酸钠与4,5-二氢-十一烷基-1H-咪唑-1-乙醇和氢氧化钠的反应产物 月桂基羟乙基咪唑啉 恶唑-4-基氨基甲酸叔丁酯 异硬脂基羟乙基咪唑啉 异噁隆 异丙基亚氨基吡咯烷 噻唑-2,4-二胺 噁唑-4-胺 叔-丁基2-氨基-6,7-二氢吡唑并[1,5-A]吡嗪-5(4H)-甲酸基酯 十七碳-2-烯基-4,5-二氢-1H-咪唑-1-乙醇盐酸盐 偶氮引发剂VA-064 依凡达明 二氨基吡唑 乙基3-(乙基氨基)-5-甲基-1,2-恶唑-4-羧酸酯 alpha-(氯甲基)-2-异丙基-5-硝基-2H-咪唑-2-乙醇 alpha,4,4-三甲基-2-十一烷基-2-咪唑啉-1-乙醇 Z-2-(8-十七烯基)-4,5-二氢-1H-咪唑-1-乙醇 N-甲基-3-氨基吡唑 N-甲基-2-吡咯烷酮肟 N-甲基-1,2-噻唑-3-胺1,1-二氧化物 N-环己基-1,2-噻唑-3-胺1,1-二氧化物 N-叔-丁基-5-甲基-2H-吡唑-3-胺 N-乙基-N-(5-甲基-3-异恶唑基)-乙酰胺 N-乙基-1,2-噻唑-3-胺1,1-二氧化物 N-乙基-1,2,5-恶二唑-3,4-二胺 N-[2-[2-[(E)-十七碳-8-烯基]-4,5-二氢咪唑-1-基]乙基]乙烷-1,2-二胺 N-[2-[2-(13-二十一碳烯-1-基)-4,5-二氢-1H-咪唑-1-基]乙基]乙二胺 N-[2-(4,5-二氢-2-十九烷基-1H-咪唑-1-基)乙基]乙二胺 N-[2-(4,5-二氢-2-十一烷基-1H-咪唑-1-基)乙基]乙二胺 N-[(2Z)-哌嗪-2-亚基]-2,2,2-三氟乙酰肼 N-[(2-甲基苯基)氨基甲硫杂酰]-2-(4-羰基-2-苯基喹唑啉-3(4H)-基)-3-苯基丙酰胺 N-BOC-4-氨基噻唑 N-3-异恶唑氨基甲酸叔丁酯 N-(噻二唑-4-基)氨基甲酸乙酯 N-(5-叔丁基-1H-吡唑-3-基)氨基甲酸甲酯 N-(4,5-二甲基-3-异噁唑)氨基甲酸1,1-二甲基乙酯 N-(2-氨基乙基)-N'-[2-[2-(13-二十一碳烯基)-4,5-二氢-1H-咪唑-1-基]乙基]乙二胺 N-(2-氨基乙基)-N'-[2-(4,5-二氢-2-十九烷基-1H-咪唑-1-基)乙基]乙二胺 N-(2-氨基乙基)-N'-[2-(2-十七烷基-4,5-二氢-1H-咪唑-1-基)乙基]乙二胺 N,N,N',N'-四甲基-4,6-二(三甲基硅烷基)环戊二烯并[c]吡咯-1,3-二胺 N,N,N',N',5-戊甲基环戊并[c]吡咯-1,3-二胺 N,N,3,3-四甲基氮杂环丙烯-2-胺 N,5-二甲基-1,2-恶唑-3-胺 6H-吡唑并[1,5-c][1,2,3]三唑-3,5,6-三胺