magnesium,1-chloro-3-methanidylbenzene,bromide | 55614-74-9

• 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: magnesium,1-chloro-3-methanidylbenzene,bromide
• 英文别名: 3-chlorobenzyl magnesium bromide
• CAS: 55614-74-9
• 化学式: C₇H₆BrClMg
• 分子量: 229.787
• InChiKey: DCVGCBYRMMKXET-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.85
• 重原子数：
  10.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  magnesium,1-chloro-3-methanidylbenzene,bromide 生成 4-(3-Chloro-phenyl)-2,2,2-trimethoxy-5-phenyl-2λ⁵-[1,3,2]dioxaphosphole
  参考文献：
  名称：

  亚磷酸三甲酯与取代苯甲酸酯反应的动力学

  摘要：

  在二氧六环或乙腈中，已通过紫外分光光度法研究了取代基对亚磷酸三甲酯与取代苯甲酸酯反应速率的影响。速率表示为：v = k [（MeO）3 P] [Ar-COCO-Ar']。二恶烷中的Ar = Ar'的Hammett图给出了ϱ值为+ 2·75的直线（表示为X X），而Ar≠Ar'且Ar = C 6 H 5的图给出了折线为原点，即+ 1·86（σ> 0，ϱ Y）和+ 1·24（σ<0，ϱ Z）的两个ϱ值。在乙腈中，ρ X和ρ ÿ值是+ 2·22（≡ρ' X）和+ 1·63（≡ρ'Y）。因此（ρ X - ρ Ý）/ρ Ŷ = 0·48，ρ ž /ρ Ŷ = 0·67和（ρ' X - ρ' Ý）/ρ' Ŷ = 0·36。与反应部位不同地分开的两个取代基的作用比随溶剂极性而变化。这似乎是由于溶剂改变了苯甲醚的构型所致。推测了涉及苯原子的P原子对羰基C原子的亲核攻击的机理。

  DOI：

  10.1016/s0040-4020(01)98063-9

文献信息

• Ring Expansion Fluorination of Unactivated Cyclopropanes Mediated by a New Monofluoroiodane(III) Reagent
  作者：Jing Ren、Feng‐Huan Du、Meng‐Cheng Jia、Ze‐Nan Hu、Ze Chen、Chi Zhang

  DOI：10.1002/anie.202108589

  日期：2021.11.2

  A new strategy for C−C bond cleavage and intramolecular ring expansion fluorination of unactivated cyclopropanes has been developed. The reaction consists of C−C bond scission and ring expansion fluorination, which are both promoted by a novel hypervalent fluoroiodane(III) reagent 1.

  已开发出一种用于未活化环丙烷的 C-C 键断裂和分子内扩环氟化的新策略。该反应由 C-C 键断裂和扩环氟化组成，两者均由新型高价氟碘 (III) 试剂1促进 。
• The First Helical-Chiral Phosphane Ligands: rac-[5]- and rac-[6]-Heliphos
  作者：Andreas Terfort、Helmar Görls、Henri Brunner

  DOI：10.1055/s-1997-1498

  日期：1997.1

  The syntheses of two helical, chiral phosphanes in their racemic forms are described. Their helicene backbone was built up using an improved photocyclization approach. The phosphorus functionalities were introduced in the last step. Up to now, separation of the enantiomers of the helicene phosphanes could be achieved analytically but not on a preparative scale.

  描述了两种螺旋型手性磷烷的合成过程，均为其消旋形式。它们的螺旋烯主链采用改进的光环化方法构建。磷功能团在最后一步引入。到目前为止，螺旋型磷烷的对映异构体可在分析层面上分离，但尚无法在制备规模上实现。
• New synthetic route towards 2,2-dimethylchromene and synthesis of substituted 7-(dimethylpropargyl)chromene
  作者：Babak H. Alizadeh、Alireza Foroumadi、Abass Shafiee

  DOI：10.1002/jhet.5570450340

  日期：2008.5

  2-dimethyl-2,3-dihydrochromen-4-one 3. The propargylation of 3 gave rise to 2,2-dimethyl-7-(2-methylbut-3-yn-2-yloxy)-2,3-dihydrochromen-4-one 4. Condensation of 4 with substituted phenyl or benzyl Grignard reagents afforded substituted phenyl or benzylidene chromenes 6a-d and 4-(substitutedbenzylidene)-3,4-dihydro chromenes 8a-e, respectively.

  三氟甲磺酸（TFA）被发现为间苯二酚区域选择性闭环的合适试剂，可提供7-羟基-2,2-二甲基-2,3-二氢色素n-4-酮3。3的炔丙基化产生2，2-二甲基-7-（2-甲基丁-3-yn-2-基氧基）-2，3-二氢铬基-4-一4。用取代的苯基或苄基格氏试剂将4缩合，分别得到取代的苯基或亚苄基色烯6a-d和4-（取代的亚苄基）-3,4-二氢色烯8a-e。
• Ortho-Condensed Pyridine and Pyrimidine Derivatives (e.g., Purines) as Protein Kinases Inhibitors
  申请人：Berdini Valerio

  公开号：US20090247538A1

  公开（公告）日：2009-10-01

  The invention provides a compound for use as a protein kinase B inhibitor, the compound being a compound of the formula (I) or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR 5 ; J 1 -J 2 is N═C(R 6 ), (R 7 )C═N, (R 8 )N—C(O), (R 8 ) 2 C—C(O), N═N or (R 7 )C═C(R 6 ); E is a monocyclic carbocyclic or heterocyclic group of 5 or 6 ring members, the heterocyclic group containing up to 3 heteroatoms selected from O, N and S; Q 1 is a bond or a saturated C 1-3 hydrocarbon linker group, one of the carbon atoms in the linker group being optionally be replaced by an oxygen or nitrogen atom, or an adjacent pair of carbon atoms may be replaced by CONR q or NR q CO where R q is hydrogen or methyl, or R q is a C 1-4 alkylene chain linked to R 1 or a carbon atom of Q 1 to form a cyclic moiety; and wherein the carbon atoms of the linker group Q 1 may optionally bear one or more substituents selected from fluorine and hydroxy; Q 2 is a bond or a saturated hydrocarbon linker group containing from 1 to 3 carbon atoms, wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group may optionally bear one or more substituents selected from fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the G group; and provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; G is hydrogen, NR 2 R, OH or SH provided that when E is aryl or heteroaryl and Q 2 is a bond, then G is hydrogen; R 1 is hydrogen or an aryl or heteroaryl group, with the proviso that when R 1 is hydrogen and G is NR 2 R 3 , then Q 2 is a bond; and R 2 , R 3 , R 4 , R 6 and R 8 are as defined in the claims.

  本发明提供了一种用作蛋白激酶B抑制剂的化合物，该化合物是公式（I）的化合物或其盐、溶剂化物、互变异构体或N-氧化物，其中T为N或CR5；J1-J2为N═C(R6)、(R7)C═N、(R8)N—C(O)、(R8)2C—C(O)、N═N或(R7)C═C(R6)；E为5或6个环成员的单环碳环或杂环基团，所述杂环基团中含有最多3个选自O、N和S的杂原子；Q1为键或饱和的C1-3碳氢化合物连接基团，连接基团中的一个碳原子可以被氧或氮原子取代，或者相邻的一对碳原子可以被CONRq或NRqCO取代，其中Rq为氢或甲基，或者Rq为C1-4烷基链，与R1或Q1的一个碳原子连接形成环状基团；连接基团Q1的碳原子可以选择地带有一个或多个氟和羟基取代基；Q2为键或含有1至3个碳原子的饱和碳氢化合物连接基团，其中连接基团中的一个碳原子可以选择地被氧或氮原子取代；连接基团的碳原子可以选择地带有一个或多个氟和羟基取代基团，但当羟基存在时，不得位于与G基团相对的碳原子a上；并且当E为芳基或杂芳基时，Q2不是键；G为氢、NR2R或OH或SH，但当E为芳基或杂芳基且Q2为键时，G为氢；R1为氢或芳基或杂芳基，但当R1为氢且G为NR2R3时，Q2为键；而R2、R3、R4、R6和R8如权利要求中所定义。
• PURINE AND DEAZAPURINE DERIVATIVES AS PHARMACEUTICAL COMPOUNDS
  申请人：Davies Thomas Glanmor

  公开号：US20100022564A1

  公开（公告）日：2010-01-28

  The invention provides a compound of the formula (I) or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR 5 ; J 1 -J 2 is N═C(R 6 ), (R 7 )C═N, (R 8 )N—C(O), (R 8 ) 2 C—C(O), N═N or (R 7 )C═C(R 6 ); E is a monocyclic carbocyclic or heterocyclic group of 5 or 6 ring members, the heterocyclic group containing up to 3 heteroatoms selected from O, N and S; Q 1 is a bond or a saturated C 1-3 hydrocarbon linker group, one of the carbon atoms in the linker group being optionally be replaced by an oxygen or nitrogen atom, or an adjacent pair of carbon atoms may be replaced by CONR q or NR q CO where R q is hydrogen or methyl, or R q is a C 1-4 alkylene chain linked to R 1 or a carbon atom of Q 1 to form a cyclic moiety; and wherein the carbon atoms of the linker group Q 1 may optionally bear one or more substituents selected from fluorine and hydroxy; Q 2 is a bond or a saturated hydrocarbon linker group containing from 1 to 3 carbon atoms, wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group may optionally bear one or more substituents selected from fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom α with respect to the G group; and provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; G is hydrogen, NR 2 R 3 , OH or SH provided that when E is aryl or heteroaryl and Q 2 is a bond, then G is hydrogen; R 1 is hydrogen or an aryl or heteroaryl group, with the proviso that when R 1 is hydrogen and G is NR 2 R 3 , then Q 2 is a bond; and R 2 , R 3 R 4 , R 6 and R 8 are as defined in the claims, wherein the compound is for use in: (a) the treatment or prophylaxis of a disease or condition in which the modulation (e.g. inhibition) of ROCK kinase or protein kinase P70S6K is indicated; and/or (b) the treatment of a subject or patient population in which the modulation (e.g. inhibition) of ROCK kinase or protein kinase P70S6K is indicated.

  本发明提供了化合物(I)或其盐、溶剂化物、互变异构体或N-氧化物，其中T为N或CR5；J1-J2为N═C(R6)、(R7)C═N、(R8)N—C(O)、(R8)2C—C(O)、N═N或(R7)C═C(R6)；E为由5个或6个环成的单环碳环或杂环基团，其中杂环基团中最多含有3个从O、N和S中选择的杂原子；Q1为键或饱和的C1-3烃基连接基团，其中连接基团中的一个碳原子可以选择性地被氧或氮原子替换，或者相邻的一对碳原子可以被CONRq或NRqCO替换，其中Rq为氢或甲基，或者Rq为C1-4烷基链，与R1或Q1的碳原子连接形成环状结构；连接基团Q1的碳原子可以选择性地带有一个或多个氟和羟基取代基；Q2为键或含有1至3个碳原子的饱和烃基连接基团，其中连接基团中的一个碳原子可以选择性地被氧或氮原子替换；连接基团的碳原子可以选择性地带有一个或多个氟和羟基取代基团，但当羟基取代基团存在时，不得位于与G基团相对的α碳原子上；当E为芳基或杂芳基时，Q2不是键；G为氢、NR2R3、OH或SH，但当E为芳基或杂芳基且Q2为键时，G为氢；R1为氢或芳基或杂芳基基团，但当R1为氢且G为NR2R3时，Q2为键；R2、R3、R4、R6和R8如权利要求所定义，其中该化合物用于：(a)治疗或预防需要调节（例如抑制）ROCK激酶或蛋白激酶P70S6K的疾病或病情；和/或(b)治疗需要调节（例如抑制）ROCK激酶或蛋白激酶P70S6K的受试者或患者群体。