1-乙炔基-4-甲基-2-硝基-苯 | 875768-16-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-乙炔基-4-甲基-2-硝基-苯
• 英文名称: 1-ethynyl-4-methyl-2-nitrobenzene
• CAS: 875768-16-4
• 化学式: C₉H₇NO₂
• mdl: MFCD11036418
• 分子量: 161.16
• InChiKey: RJPKYJUAXQGVAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-溴吡啶 、 1-乙炔基-4-甲基-2-硝基-苯 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 三乙胺 作用下， 反应 4.0h， 生成 3-(4-methyl-2-nitrophenylethynyl)pyridine
  参考文献：
  名称：

  [EN] COMPOUNDS USEFUL FOR INHIBITING CHK1
  [FR] COMPOSES UTILES POUR INHIBER LA CHK1

  摘要：

  公开号：

  WO2006014359A3
• 作为产物：
  描述：

  4-溴-3-硝基甲苯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 四丁基氟化铵 、 水 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 1-乙炔基-4-甲基-2-硝基-苯
  参考文献：
  名称：

  Gold-Catalyzed Stereoselective Synthesis of Azacyclic Compounds through a Redox/[2 + 2 + 1] Cycloaddition Cascade of Nitroalkyne Substrates

  摘要：

  We report a new redox/cycloaddition cascade on readily available 1-alkynyl-2-nitrobenzenes that produces complex azacyclic compounds stereoselectively. The core structures of the resulting products are constructed through a formal [2 + 2 + 1] cycloaddition among a-carbonyl carbenoids, nitroso species, and external alkenes.

  DOI：

  10.1021/ja110514s

文献信息

• BENZAMIDE DERIVATIVE WITH ANTICANCER ACTIVITY AND PREPARATION METHOD AND USE THEREOF
  申请人：Bai Hua

  公开号：US20130225810A1

  公开（公告）日：2013-08-29

  Provided are a benzamide derivative as shown in formula (I) or a pharmaceutically acceptable salt thereof, and the preparation method and use thereof for preparing a medicine for treating cancer, wherein the group definitions of formula (I) are as set out in the description.

  提供一种苯甲酰胺衍生物，如式（I）所示，或其药学上可接受的盐，以及其制备方法和用于制备治疗癌症的药物的用途，其中式（I）中的基团定义如描述中所述。
• Compounds Useful for Inhibiting Chk1
  申请人：Gaudino John Joseph

  公开号：US20080214573A1

  公开（公告）日：2008-09-04

  Substituted urea compounds useful in the treatment of diseases and C 1-3 alkyleneOR 3 conditions related to DNA damage or lesions in DNA replication are disclosed formula (I), wherein X 1 is null, —O—, —S—, —CH 2 —, or —N(R 1 )—; X 2 is —O—,. -£>.-, or —N(R 1 )—, -.. Y xs 0 or S; or =y represents two hydrogen atoms attached to a common carbon atom, —W is selected from the group consisting or heteroaryl, aryl, heterocycloalkyl, cycloalkyl, and C1-6 alkyl substituted with a heteroaryl, or aryl group; R 6 is —C≡C—R 7 or heteroaryl; R 8 , R 9 , and R 10 , independently, are selected from the group consisting of halo, optionally substituted C 1-6 alkyl, C 2-6 alkenyl, C 2-6 alkynyl, OCP 3 , CF 3 , NO 2 , CN, NC, N(R 3 ) 2 , OR 3 , CO 2 R 3 , C(O)N (R 3 ) 2 , C(O)R 3 , N(R 1 )COR 3 , N(R 1 )C(O)OR 3 , N(R 8 )C(O)OR 3 , N(R 1 )C(O)C 1-3 alkyleneC(O)R 3 , N(R 1 )C(O)C 1-3 alkyleneC(O)OR 3 , N(R 1 )C(O)C 1-3 alkyleneOR 3 , N(R 1 )C(O)C 1-3 alkyleneNHC(O)OR 3 , N(R 1 )C(O)C 1-3 alkyleneSO 2 , NR 3 , C 1-3 alkyleneOR 3 , and SR 3 ; Methods of making the compounds, and their use as therapeutic agents, for example, in treating cancer and other diseases characterized by defects in DNA replication, chromosome segregation, or cell division also are disclosed

  本文披露了一种在治疗与DNA损伤或DNA复制中的损伤有关的疾病和C1-3烷基OR3条件下有用的替代脲化合物，其化学式为(I)，其中X1为null、—O—、—S—、—CH2—或—N(R1)—；X2为—O—、—、或—N(R1)—；Y为0或S；或=y表示连接到共同碳原子上的两个氢原子；W选自由杂环、芳香族、杂环烷基、环烷基和C1-6烷基，其中取代为杂环或芳基基团；R6为—C≡C—R7或杂环；R8、R9和R10独立地选自卤素、可选取代的C1-6烷基、C2-6烯基、C2-6炔基、OCP3、CF3、NO2、CN、NC、N(R3)2、OR3、CO2R3、C(O)N(R3)2、C(O)R3、N(R1)COR3、N(R1)C(O)OR3、N(R8)C(O)OR3、N(R1)C(O)C1-3烷基C(O)R3、N(R1)C(O)C1-3烷基C(O)OR3、N(R1)C(O)C1-3烷基OR3、N(R1)C(O)C1-3烷基NHC(O)OR3、N(R1)C(O)C1-3烷基SO2、NR3、C1-3烷基OR3和SR3；还披露了制备该化合物的方法以及其作为治疗剂的用途，例如在治疗癌症和其他由DNA复制缺陷、染色体分离或细胞分裂引起的疾病中使用。
• Compounds useful for inhibiting CHK1
  申请人：ICOS Corporation

  公开号：US07560462B2

  公开（公告）日：2009-07-14

  Substituted urea compounds useful in the treatment of diseases and C1-3alkyleneOR3 conditions related to DNA damage or lesions in DNA replication are disclosed formula (I), wherein X1 is null, —O—, —S—, —CH2—, or —N(R1)—; X2 is —O—, . -£>. -, or —N(R1)—,—. . Y xs 0 or S; or =y represents two hydrogen atoms attached to a common carbon atom, —W is selected from the group consisting of heteroaryl, aryl, heterocycloalkyl, cycloalkyl, and C1-6alkyl substituted with a heteroaryl. or aryl group; R6 is —C≡C—R7 or heteroaryl; R8, R9, and R10, independently, are selected from the group consisting of halo, optionally substituted C1-6alkyl, C2-6alkenyl, C2-6alkynyl, OCP3, CF3, NO2, CN, NC, N(R3)2, OR3, CO2R3, C(O)N (R3)2, C(O)R3, N(R1)COR3, N(R1)C(O)OR3, N(R8)C(O)OR3, N(R1)C(O)C1-3alkyleneC(O)R3, N(R1)C(O)C1 -3alkyleneC(O)OR3, N(R1)C(O)C1-3alkyleneOR3, N(R1)C(O)C1-3alkyleneNHC(O)OR3, N(R1)C(O)C1-3alkyleneSO2.NR3, C1-3alkyleneOR3, and SR3; Methods of making the compounds, and their use as therapeutic agents, for example, in treating cancer and other diseases characterized by defects in DNA replication, chromosome segregation, or cell division also are disclosed.

  本发明公开了在治疗与DNA损伤或DNA复制中的损伤相关的疾病和C1-3烷基OR3条件中有用的取代脲化合物的公式(I)，其中X1为null，—O—，—S—，—CH2—或—N(R1)—；X2为—O—，—. . —，或—N(R1)—，—. . Y xs 0或S；或=y代表附加在共同碳原子上的两个氢原子，—W从异芳基，芳基，杂环烷基，环烷基和被异芳基或芳基基团取代的C1-6烷基中选择；R6为—C≡C—R7或杂环芳基；独立选择的R8、R9和R10从卤素，可选取代的C1-6烷基，C2-6烯基，C2-6炔基，OCP3，CF3，NO2，CN，NC，N(R3)2，OR3，CO2R3，C(O)N(R3)2，C(O)R3，N(R1)COR3，N(R1)C(O)OR3，N(R8)C(O)OR3，N(R1)C(O)C1-3烷基C(O)R3，N(R1)C(O)C1-3烷基C(O)OR3，N(R1)C(O)C1-3烷基OR3，N(R1)C(O)C1-3烷基NHC(O)OR3，N(R1)C(O)C1-3烷基SO2.NR3，C1-3烷基OR3和SR3中选择；公开了制备这些化合物的方法以及它们作为治疗剂的用途，例如在治疗癌症和其他以DNA复制缺陷、染色体分离或细胞分裂为特征的疾病中使用。
• COMPOUNDS USEFUL FOR INHIBITING CHK1
  申请人：ICOS Corporation

  公开号：EP1768977A2

  公开（公告）日：2007-04-04
• US7560462B2
  申请人：——

  公开号：US7560462B2

  公开（公告）日：2009-07-14