methyl N-[2-(bromomethyl)phenyl]carbamate | 128814-72-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl N-[2-(bromomethyl)phenyl]carbamate
• 英文别名: methyl 2-bromomethylphenylcarbamate；Methyl n-(2-bromomethylphenyl)-carbamate
• CAS: 128814-72-2
• 化学式: C₉H₁₀BrNO₂
• 分子量: 244.088
• InChiKey: ZLMNUFLKMXBQIF-UHFFFAOYSA-N

物化性质

• 熔点：
  130 °C
• 沸点：
  270.4±23.0 °C(Predicted)
• 密度：
  1.541±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  methyl N-[2-(bromomethyl)phenyl]carbamate 在 盐酸 、 hydrazine hydrate 作用下， 以 甲醇 、 乙醇 、 水 为溶剂， 反应 18.0h， 生成 3-(((1H-indol-3-yl)methylene)amino)-3,4-dihydroquinazolin-2(1H)-one
  参考文献：
  名称：

  A Facile Synthesis of Pyrimidone Derivatives and Single-Crystal Characterization of Pymetrozine

  摘要：

  A facile and efficient synthetic methodology for the preparation of aza-pyrimidone and beno-pyrimidone derivatives is described, in which the triazinone ring and dihydroquinazolin-2(1H)-one was convenient constructed. The structures of all the newly synthesized compounds were characterized by mass, H-1 NMR, and infrared spectroscopy. In additional, the crystal of pymetrozine was obtained to find useful information such as configuration and molecular action mechanisms.

  DOI：

  10.1080/00397911.2011.551869
• 作为产物：
  描述：

  邻甲苯胺 在 N-溴代丁二酰亚胺(NBS) 、 三乙胺 作用下， 以 乙醚 为溶剂， 反应 12.0h， 生成 methyl N-[2-(bromomethyl)phenyl]carbamate
  参考文献：
  名称：

  A Facile Synthesis of Pyrimidone Derivatives and Single-Crystal Characterization of Pymetrozine

  摘要：

  A facile and efficient synthetic methodology for the preparation of aza-pyrimidone and beno-pyrimidone derivatives is described, in which the triazinone ring and dihydroquinazolin-2(1H)-one was convenient constructed. The structures of all the newly synthesized compounds were characterized by mass, H-1 NMR, and infrared spectroscopy. In additional, the crystal of pymetrozine was obtained to find useful information such as configuration and molecular action mechanisms.

  DOI：

  10.1080/00397911.2011.551869

文献信息

• Carbamates and crop protection agents containing them
  申请人：BASF Aktiengesellschaft

  公开号：US05824705A1

  公开（公告）日：1998-10-20

  Carbamates of the formula I ##STR1## where the substituents have the following meanings: Z is methoxy, NH.sub.2, NHCH.sub.3, N(CH.sub.3).sub.2, CH.sub.3, C.sub.2 H.sub.5, CF.sub.3 or CCl.sub.3, X and Y are identical or different and each is hydrogen, F, Cl, Br, CF.sub.3, CN, NO.sub.2, alkoxy, alkenyloxy, alkynyloxy, alkyl, alkenyl or alkynyl or may be condensed together to form a substituted or unsubstituted aromatic or heteroaromatic, alicyclic or heterocyclic, partially or completely hydrogenated ring, R.sup.1 may also be substituted or unsubstituted and is O-alkyl, O-alkenyl, O-alkynyl, O-cycloalkyl, O-cycloalkenyl or O--CO.sub.2 -alkyl, A is --O--, --S--, --CR.sup.2 .dbd.CR.sup.3 --, CHR.sup.2 --O--, --CHR.sup.2 --S--, --CHR.sup.2 --O--N.dbd.C(R.sup.4)--, --CR.sup.2 .dbd.N--O--, --O--N.dbd.C(R.sup.4)--, --C.tbd.C--, --CHR.sup.2 --CHR.sup.3 --, --CHR.sup.2 --O--CO--, --O--CHR.sup.2 -- or a single bond, B is substituted or unsubstituted and is alkyl, alkenyl, alkynyl, cycloalkyl, cycloalkenyl, cycloalkynyl, aryl, hetaryl, heterocyclyl, hydrogen, substituted or unsubstituted alkylaryl, substituted or unsubstituted alkylhetaryl, substituted or unsubstituted alkylcycloalkyl, substituted or unsubstituted alkylcycloalkenyl, R.sup.2 and R.sup.3 are identical or different and each is hydrogen, alkyl, alkenyl, alkynyl or cycloalkyl, R.sup.4 is hydrogen, CN, alkyl, alkenyl, alkynyl, alkoxy or cycloalkyl, R.sup.5 is alkyl, cyclopropyl, cyclopropylmethyl or cyclobutyl and plant-tolerated acid and base adducts thereof, and fungicides containing them.

  公式I的氨基甲酸酯，其中取代基具有以下含义：Z是甲氧基，NH₂，NHCH₃，N(CH₃)₂，CH₃，C₂H₅，CF₃或CCl₃，X和Y相同或不同，每个都是氢，F，Cl，Br，CF₃，CN，NO₂，烷氧基，烯基氧基，炔基氧基，烷基，烯基或炔基，或者它们可以一起缩合形成取代或未取代的芳香或杂芳，脂环或杂环，部分或完全氢化的环，R¹也可以是取代或未取代的，是O-烷基，O-烯基，O-炔基，O-环烷基，O-环烯基或O-CO₂-烷基，A是--O--，--S--，--CR².dbd.CR³--，CHR²--O--，--CHR²--S--，--CHR²--O--N.dbd.C(R⁴)--，--CR².dbd.N--O--，--O--N.dbd.C(R⁴)--，--C.tbd.C--，--CHR²--CHR³--，--CHR²--O--CO--，--O--CHR²--或单键，B是取代或未取代的，是烷基，烯基，炔基，环烷基，环烯基，环炔基，芳基，杂芳基，杂环烷基，氢，取代或未取代的烷基芳基，取代或未取代的烷基杂芳基，取代或未取代的烷基环烷基，取代或未取代的烷基环烯基，R²和R³相同或不同，每个是氢，烷基，烯基，炔基或环烷基，R⁴是氢，CN，烷基，烯基，炔基，烷氧基或环烷基，R⁵是烷基，环丙基，环丙基甲基或环丁基，以及其植物耐受的酸和碱盐，以及含有它们的杀真菌剂。
• Substituted aminoquinazolinone (thione) derivatives or salts thereof,
  申请人：Nihon Nohyaku Co., Ltd.

  公开号：US05714492A1

  公开（公告）日：1998-02-03

  There are disclosed a compound represented by the general formula (I): ##STR1## (wherein R, R.sup.1, X, Y and n are as defined in the specification), a pest controller containing said compound as an active ingredient, a pest control method using said controller, and an intermediate for producing the compound of the above general formula (I).

  公开了一种由通式(I)表示的化合物：##STR1##（其中R、R.sup.1、X、Y和n如规范中所定义），一种含有该化合物作为活性成分的杀虫剂，使用该杀虫剂的杀虫方法，以及用于生产上述通式(I)化合物的中间体。
• AROMATIC COMPOUND AND USES THEREOF
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20170105413A1

  公开（公告）日：2017-04-20

  A pest control agent comprising an aromatic compound represented by formula (1) wherein R 1 represents a halogen atom, etc.; R 3 represents a hydrogen atom, etc.; R 7 represents a C1-C3 alkyl group optionally having one or more halogen atoms, etc.; Z 2 represents a halogen atom, etc.; Z 3 represents a C1-C3 alkyl group optionally having one or more halogen atoms, etc.; and Q represents the following group Q1, Q2, or Q3 has excellent control activity.

  一种杀虫剂，包括由式（1）表示的芳香族化合物，其中R1表示卤素原子等；R3表示氢原子等；R7表示C1-C3烷基，可选地具有一个或多个卤素原子等；Z2表示卤素原子等；Z3表示C1-C3烷基，可选地具有一个或多个卤素原子等；以及Q表示以下的Q1、Q2或Q3基团，具有出色的控制活性。
• Self [3 + 4] Cycloadditions of Isatin <i>N</i>,<i>N</i>′-Cyclic Azomethine Imine 1,3-Dipole with <i>N</i>-(<i>o</i>-Chloromethyl)aryl Amides
  作者：Qiaomei Jin、Jian Zhang、Cuihua Jiang、Dongjian Zhang、Meng Gao、Shihe Hu

  DOI：10.1021/acs.joc.8b01055

  日期：2018.8.3

  A [3 + 4] annulation of isatin N,N′-cyclic azomethine imine 1,3-dipole 1 with in situ-generated aza-oQMs has been established for the synthesis of spirooxindole seven-membered scaffolds. These highly functionalized scaffolds were assembled in moderate to good yields (up to 96% yield). The novel spirooxindole scaffolds displayed moderate antitumor activities, which represented promising lead compounds

  已经建立了原位生成的aza-oQMs的[3 + 4]环糊精N，N'-环偶氮甲亚胺亚胺1，3-偶极1的合成用于螺环吲哚七元支架的合成。这些高度功能化的支架以中等至良好的产率（高达96％的产率）组装。新型螺氧杂吲哚支架显示出适度的抗肿瘤活性，代表了抗肿瘤药物发现的有前途的先导化合物。
• Substituted aminoquinazolinone (thione) derivatives or salts thereof, intermediates thereof, and pest controllers and a method for using the same
  申请人：NIHON NOHYAKU CO., LTD.

  公开号：EP0735035A1

  公开（公告）日：1996-10-02

  There are disclosed a compound represented by the general formula (I): (wherein R, R1, X, Y and n are as defined in the specification), a pest controller containing said compound as an active ingredient, a pest control method using said controller, and an intermediate for producing the compound of the above general formula (I).

  本发明公开了通式(I)所代表的化合物（其中 R、R1、X、Y 和 n 如说明书中所定义）、含有所述化合物作为活性成分的害虫控制剂、使用所述控制剂的害虫控制方法，以及生产所述化合物的中间体： (其中 R、R1、X、Y 和 n 如说明书中所定义）、一种含有上述化合物作为活性成分的害虫防治剂、一种使用上述防治剂的害虫防治方法，以及一种生产上述通式（I）化合物的中间体。