4-bromo-1-methoxy-2-((2-methylallyl)oxy)benzene | 357980-61-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-bromo-1-methoxy-2-((2-methylallyl)oxy)benzene
• 英文别名: 2-(2-Methyl-2-propen-1-yloxy)-4-bromoanisole；Benzene, 4-bromo-1-methoxy-2-[(2-methyl-2-propen-1-yl)oxy]-；4-bromo-1-methoxy-2-(2-methylprop-2-enoxy)benzene
• CAS: 357980-61-1
• 化学式: C₁₁H₁₃BrO₂
• 分子量: 257.127
• InChiKey: GONRASPMOGEKBI-UHFFFAOYSA-N

物化性质

• 沸点：
  293.0±25.0 °C(Predicted)
• 密度：
  1.298±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-bromo-1-methoxy-2-((2-methylallyl)oxy)benzene 在 Amberlyst 15 ion-exchange resin 作用下， 以 甲苯 为溶剂， 反应 3.75h， 生成 4-溴-7-甲氧基-2,2-二甲基-2,3-二氢-1-苯并呋喃
  参考文献：
  名称：

  Novel Selective PDE4 Inhibitors. 2. Synthesis and Structure−Activity Relationships of 4-Aryl-Substituted cis-Tetra- and cis-Hexahydrophthalazinones

  摘要：

  A series of 4-aryl-substituted cis-4a,5,8,8a-tetra- and cis-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-ones with high inhibitory activity toward cAMP-specific phosphodiesterase (PDE4) was synthesized. To study structure-activity relationships various substituents were introduced to the 2-, 3-, and 4-positions of the 4-phenyl ring. Substitution at the 4-position of the phenyl ring was restricted to a methoxy group, probably due to unfavorable steric interactions of larger groups with the binding site. The introduction of many alkoxy substituents including distinct ring systems and functional groups was allowed to the 3-position. It was found that in general the cis-4a,5,8,8a-tetrahydro-2H-phthalazin-1-ones are more potent than their hexahydrophthalic counterparts, the best activity residing in (4-imidazol-1-yl-phenoxy)butoxy analogue 16o (pIC(50) = 9.7).

  DOI：

  10.1021/jm010838c
• 作为产物：
  描述：

  5-溴-2-甲氧基苯酚 在 potassium tert-butylate 、 potassium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.0h， 生成 4-bromo-1-methoxy-2-((2-methylallyl)oxy)benzene
  参考文献：
  名称：

  Novel Selective PDE4 Inhibitors. 2. Synthesis and Structure−Activity Relationships of 4-Aryl-Substituted cis-Tetra- and cis-Hexahydrophthalazinones

  摘要：

  A series of 4-aryl-substituted cis-4a,5,8,8a-tetra- and cis-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-ones with high inhibitory activity toward cAMP-specific phosphodiesterase (PDE4) was synthesized. To study structure-activity relationships various substituents were introduced to the 2-, 3-, and 4-positions of the 4-phenyl ring. Substitution at the 4-position of the phenyl ring was restricted to a methoxy group, probably due to unfavorable steric interactions of larger groups with the binding site. The introduction of many alkoxy substituents including distinct ring systems and functional groups was allowed to the 3-position. It was found that in general the cis-4a,5,8,8a-tetrahydro-2H-phthalazin-1-ones are more potent than their hexahydrophthalic counterparts, the best activity residing in (4-imidazol-1-yl-phenoxy)butoxy analogue 16o (pIC(50) = 9.7).

  DOI：

  10.1021/jm010838c

文献信息

• Derivatives of benzofuran or benzodioxole
  申请人：Kyowa Hakko Kogyo Co., Ltd.

  公开号：US06514996B2

  公开（公告）日：2003-02-04

  An oxygen-containing heterocyclic compound represented by following Formula (I): wherein R1 and R2 independently represent hydrogen, lower alkyl, cyano, —(CH2)n—E1—CO—G1 (wherein E1 represents a bond, O, or NH; and G1 represents hydrogen, substituted or unsubstituted lower alkyl, OR6, or NR7R8; and n represents an integer of 0 to 4), or the like; R1 and R2 are combined to represent a saturated carbon ring together with a carbon atom adjacent thereto; or R2, and R11 or R13 described below are combined to form a single bond; R3 represents hydrogen, phenyl, or halogen; R4 represents hydroxy, lower alkoxy, or the like; A represents —C(R9)(R10)— or O; B represents O, NR11, —C(R12)(R13)—, or —C(R14)(R15)—C(R16)(R17)—; D represents (i) —C(R18)(R19)—X— (wherein X represents —C(R21)(R22)—, S, or NR23), (ii) —C(R19a)═Y— [Y represents —C(R24)—Z— (wherein Z represents CONH, CONHCH2, or a bond), or N], or (iii) a bond; and R5 represents aryl, an aromatic heterocyclic group, cycloalkyl, pyridine-N-oxide, cyano, or lower alkoxycarbonyl; or pharmaceutically acceptable salts thereof.

  根据您的要求，以下是该化学公式（I）的中文翻译： 一个含氧杂环化合物，由以下公式（I）表示：其中R1和R2独立代表氢、低级烷基、氰基、—(CH2)n—E1—CO—G1（其中E1代表一个键、O或NH；G1代表氢、取代或未取代的低级烷基、OR6或NR7R8；n代表0到4的整数），或类似物；R1和R2共同代表与相邻碳原子一起的饱和碳环；或者R2与下面描述的R11或R13结合形成一个单键；R3代表氢、苯基或卤素；R4代表羟基、低级烷氧基或类似物；A代表—C(R9)(R10)—或O；B代表O、NR11、—C(R12)(R13)—或—C(R14)(R15)—C(R16)(R17)—；D代表（i）—C(R18)(R19)—X—（其中X代表—C(R21)(R22)—、S或NR23）、（ii）—C(R19a)═Y— [Y代表—C(R24)—Z—（其中Z代表CONH、CONHCH2或一个键）或N]，或（iii）一个键；R5代表芳基、芳香杂环基、环烷基、吡啶-N-氧化物、氰基或低级烷氧基甲酸；或其药物可接受的盐。
• DERIVATIVES OF BENZOFURAN OR BENZODIOXOLE
  申请人：——

  公开号：US20020128290A1

  公开（公告）日：2002-09-12

  An oxygen-containing heterocyclic compound represented by following Formula (I): 1 wherein R 1 and R 2 independently represent hydrogen, lower alkyl, cyano, —(CH 2 ) n —E 1 —CO—G 1 (wherein E 1 represents a bond, O, or NH; and G 1 represents hydrogen, substituted or unsubstituted lower alkyl, OR 6 , or NR 7 R 8 ; and n represents an integer of 0 to 4), or the like; R 1 and R 2 are combined to represent a saturated carbon ring together with a carbon atom adjacent thereto; or R 2 , and R 11 or R 13 described below are combined to form a single bond; R 3 represents hydrogen, phenyl, or halogen; R 4 represents hydroxy, lower alkoxy, or the like; A represents —C(R 9 )(R 10 )— or O; B represents O, NR 11 , —C(R 12 )(R 13 )—, or —C(R 14 )(R 15 )—C(R 16 )(R 17 )—; D represents (i) —C(R 18 )(R 19 )—X— (wherein X represents —C(R 21 )(R 22 )—, S, or NR 23 ), (ii) —C(R 19a )═Y— [Y represents —C(R 24 )—Z— (wherein Z represents CONH, CONHCH 2 , or a bond), or N], or (iii) a bond; and R 5 represents aryl, an aromatic heterocyclic group, cycloalkyl, pyridine-N-oxide, cyano, or lower alkoxycarbonyl; or pharmaceutically acceptable salts thereof.

  以下是由下式（I）表示的含氧杂环化合物： 其中R1和R2独立地表示氢、较低的烷基、氰基、—（CH2）n—E1—CO—G1（其中E1表示键、O或NH；G1表示氢、取代或未取代的较低烷基、OR6或NR7R8；n表示0到4的整数），或类似物；R1和R2结合表示与相邻碳原子一起形成饱和碳环；或R2，以及下文描述的R11或R13结合形成单键；R3表示氢、苯基或卤素；R4表示羟基、较低的烷氧基或类似物；A表示—C（R9）（R10）—或O；B表示O、NR11、—C（R12）（R13）—或—C（R14）（R15）—C（R16）（R17）—；D表示（i）—C（R18）（R19）—X—（其中X表示—C（R21）（R22）—、S或NR23）、（ii）—C（R19a）═Y—［Y表示—C（R24）—Z—（其中Z表示CONH、CONHCH2或键），或N］，或（iii）键；R5表示芳基、芳香杂环基、环烷基、吡啶-N-氧化物、氰基或较低烷氧羰基；或其药学上可接受的盐。
• [EN] PENTACYCLIC PYRIDONE COMPOUNDS AS ANTIVIRALS<br/>[FR] COMPOSÉS PYRIDONES PENTACYCLIQUES UTILES EN TANT QU'AGENTS ANTIVIRAUX
  申请人：NOVARTIS AG

  公开号：WO2017216685A1

  公开（公告）日：2017-12-21

  The invention provides compounds of Formula (I), wherein R4 and R5 are joined together to form a ring as described herein, along with pharmaceutically acceptable salts, pharmaceutical compositions containing such compounds, as well as methods to use these compounds, salts and compositions for treating viral infections, particularly infections caused by hepatitis B virus, and for reducing the occurrence of serious conditions associated with HBV.

  本发明提供了式（I）的化合物，其中R4和R5结合在一起形成一个环，如本文所述，以及药学上可接受的盐，含有这些化合物的药物组合物，以及使用这些化合物、盐和组合物治疗病毒感染的方法，特别是治疗由乙型肝炎病毒引起的感染，并减少与HBV相关的严重疾病的发生。
• Derivatives of benzofuran or benzodioxazole compounds
  申请人：Kyowa Hakko Kogyo Co., Ltd.

  公开号：US06716987B1

  公开（公告）日：2004-04-06

  An oxygen-containing heterocyclic compound represented by following Formula (I): wherein R1 and R2 independently represent hydrogen, lower alkyl, cyano, —(CH2)n—E1—CO—G1 (wherein E1 represents a bond, O, or NH; and G1 represents hydrogen, substituted or unsubstituted lower alkyl, OR6, or NR7R8; and n represents an integer of 0 to 4), or the like; R1 and R2 are combined to represent a saturated carbon ring together with a carbon atom adjacent thereto; or R2, and R11 or R13 described below are combined to form a single bond; R3 represents hydrogen, phenyl, or halogen; R4 represents hydroxy, lower alkoxy, or the like; A represents —C(R9)(R10)— or O; B represents O, NR11, —C(R12)(R13)—, or —C(R14)(R15)— C(R16)(R17)—; D represents (i) —C(R18)(R19)—X— (wherein X represents —C(R21)(R22)—, S, or NR23), (ii) —C(R19a)═Y— [Y represents —C(R24)—Z— (wherein Z represents CONH, CONHCH2, or a bond), or N], or (iii) a bond; and R5 represents aryl, an aromatic heterocyclic group, cycloalkyl, pyridine-N-oxide, cyano, or lower alkoxycarbonyl; or pharmaceutically acceptable salts thereof.

  以下式子所表示的含氧杂环化合物（I）：其中，R1和R2独立地表示氢、低碳烷基、氰基、—（CH2）n—E1—CO—G1（其中E1表示键、O或NH；G1表示氢、取代或未取代的低碳烷基、OR6或NR7R8；n表示0至4的整数），或类似物；R1和R2结合在一起，与相邻的碳原子一起表示饱和碳环；或R2和下面所述的R11或R13结合形成单键；R3表示氢、苯基或卤素；R4表示羟基、低碳基氧或类似物；A表示—C（R9）（R10）—或O；B表示O、NR11、—C（R12）（R13）—或—C（R14）（R15）—C（R16）（R17）—；D表示（i）—C（R18）（R19）—X—（其中X表示—C（R21）（R22）—、S或NR23），（ii）—C（R19a）═Y—[Y表示—C（R24）—Z—（其中Z表示CONH、CONHCH2或键），或N]，或（iii）键；R5表示芳基、芳杂环基、环烷基、吡啶-N-氧化物、氰基或低碳基氧羰基；或其药学上可接受的盐。
• OXYGEN-CONTAINING HETEROCYCLIC COMPOUNDS
  申请人：KYOWA HAKKO KOGYO CO., LTD.

  公开号：EP0771794A1

  公开（公告）日：1997-05-07

  An oxygen-containing heterocyclic compound represented by following Formula (I): wherein R1 and R2 independently represent hydrogen, lower alkyl, cyano, -(CH2)n-E-CO-F (wherein E represents a bond, O, or NH; F represents OR6 or NR7R8; and n represents an integer of 0 to 4), or the like; R1 and R2 are combined to represent a saturated carbon ring together with a carbon atom adjacent thereto; or R2, and R11 or R13 described below are combined to form a single bond; R3 represents hydrogen, phenyl, or halogen; R4 represents hydroxy, lower alkoxy, or the like; A represents -C(R9)(R10)- or O; B represents O, NR11, -C(R12)(R13)-, or -C(R14)(R15)-C(R16)(R17)-; D represents (i) -C(R18)(R19)-X- (wherein X represents -C(R21)(R22)-, S, or NR23), (ii) -C(R19a)=Y- [Y represents -C(R24)-Z- (wherein Z represents CONH, CONHCH2, or a bond), or N], or (iii) a bond; and R5 represents aryl, an aromatic heterocyclic group, cycloalkyl, pyridine-N-oxide, cyano, or lower alkoxycarbonyl; or a pharmaceutically acceptable salt thereof.

  由下式（I）代表的含氧杂环化合物： 其中 R1 和 R2 独立地代表氢、低级烷基、氰基、-(CH2)n-E-CO-F（其中 E 代表键、O 或 NH；F 代表 OR6 或 NR7R8；n 代表 0 至 4 的整数）或类似物；R1 和 R2 结合在一起代表一个饱和碳环及其邻近的碳原子；或 R2 和下述 R11 或 R13 结合在一起形成单键；R3 代表氢、苯基或卤素；R4 代表羟基、低级烷氧基或类似物；A 代表-C(R9)(R10)-或 O；B 代表 O、NR11、-C(R12)(R13)-或-C(R14)(R15)-C(R16)(R17)-；D 代表 (i) -C(R18)(R19)-X- （其中 X 代表 -C(R21)(R22)-、S 或 NR23），(ii) -C(R19a)=Y- [Y 代表 -C(R24)-Z- （其中 Z 代表 CONH、CONHCH2 或键）或 N]，或 (iii) 键；R5 代表芳基、芳香杂环基团、环烷基、吡啶-N-氧化物、氰基或低级烷氧羰基；或其药学上可接受的盐。