4-Chloro-pyridine-2-carboxylic acid ethyl ester hydrochloride | 688753-53-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 4-Chloro-pyridine-2-carboxylic acid ethyl ester hydrochloride
• 英文别名: ethyl 4-chloropyridine-2-carboxylate hydrochloride；2-Pyridinecarboxylic acid, 4-chloro-, ethyl ester, hydrochloride；ethyl 4-chloropyridine-2-carboxylate;hydrochloride
• CAS: 688753-53-9
• 化学式: C₈H₈ClNO₂*ClH
• 分子量: 222.071
• InChiKey: NFZXXCZXXHPRSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.33
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  39.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-Chloro-pyridine-2-carboxylic acid ethyl ester hydrochloride 在 sodium hydroxide 作用下， 以 水 、 乙酸乙酯 为溶剂， 生成 4-氯吡啶-2-甲酸乙酯
  参考文献：
  名称：

  Use of metal complex compounds as catalysts for oxidation using molecular oxygen or air

  摘要：

  使用至少一种具有以下式（1）的金属配合物化合物作为氧化反应的催化剂，其中Me为锰、钛、铁、钴、镍或铜，X为配位或桥联基团，n和m分别独立地为1至8之间的整数，p为0至32之间的整数，z为金属配合物的电荷，Y为对离子，q=z/(Y的电荷)，L为具有以下式（2）的配体，其中R1、R2、R3、R4、R5、R6、R7、R8、R9、R10和R11各自独立地为氢；未取代或取代的C1-C18烷基或芳基；氰基；卤素；硝基；—COOR12或—SO3R12，其中R12在每种情况下为氢、阳离子或未取代或取代的C1-C18烷基或芳基；—SR13、—SO2R13或—OR13，其中R13在每种情况下为氢或未取代或取代的C1-C18烷基或芳基；—NR14R15；—(C1-C6烷基)-NR14R15；—N(+)R14R15R16；—(C1-C6烷基)-N(+)R14R15R16；—N(R13)—(C1-C6烷基)-NR14R15；—N[(C1-C6烷基)-NR14R15]2；—N(R13)—(C1-C6烷基)-N(+)R14R15R16；—N[(C1-C6烷基)-N(+)R14R15R16]2；—N(R13)—N—R14R15或—N(R13)N″R14R15R16，其中R13如上定义，R14、R15和R16各自独立地为氢或未取代或取代的C1-C18烷基或芳基，或R14和R15与连接它们的氮原子一起形成未取代或取代的5、6或7成员环，该环可能含有进一步的杂原子。[LnMemXp]zYq（1）

  公开号：

  US20060019853A1
• 作为产物：
  描述：

  4-氯-吡啶-2-酰氯 以 甲苯 为溶剂， 生成 4-Chloro-pyridine-2-carboxylic acid ethyl ester hydrochloride
  参考文献：
  名称：

  Use of metal complex compounds as catalysts for oxidation using molecular oxygen or air

  摘要：

  使用至少一种具有以下式（1）的金属配合物化合物作为氧化反应的催化剂，其中Me为锰、钛、铁、钴、镍或铜，X为配位或桥联基团，n和m分别独立地为1至8之间的整数，p为0至32之间的整数，z为金属配合物的电荷，Y为对离子，q=z/(Y的电荷)，L为具有以下式（2）的配体，其中R1、R2、R3、R4、R5、R6、R7、R8、R9、R10和R11各自独立地为氢；未取代或取代的C1-C18烷基或芳基；氰基；卤素；硝基；—COOR12或—SO3R12，其中R12在每种情况下为氢、阳离子或未取代或取代的C1-C18烷基或芳基；—SR13、—SO2R13或—OR13，其中R13在每种情况下为氢或未取代或取代的C1-C18烷基或芳基；—NR14R15；—(C1-C6烷基)-NR14R15；—N(+)R14R15R16；—(C1-C6烷基)-N(+)R14R15R16；—N(R13)—(C1-C6烷基)-NR14R15；—N[(C1-C6烷基)-NR14R15]2；—N(R13)—(C1-C6烷基)-N(+)R14R15R16；—N[(C1-C6烷基)-N(+)R14R15R16]2；—N(R13)—N—R14R15或—N(R13)N″R14R15R16，其中R13如上定义，R14、R15和R16各自独立地为氢或未取代或取代的C1-C18烷基或芳基，或R14和R15与连接它们的氮原子一起形成未取代或取代的5、6或7成员环，该环可能含有进一步的杂原子。[LnMemXp]zYq（1）

  公开号：

  US20060019853A1

文献信息

• Use of Metal Complex Compounds as Oxidation Catalysts
  申请人：Schlingloff Gunther

  公开号：US20090044345A1

  公开（公告）日：2009-02-19

  The present invention relates to the use, as oxidation catalysts, of metal complex compounds having tetradentate ligands of formula (2) wherein all substitutents have the meanings as defined in Claim 1 . The present invention relates also to formulations comprising such metal complex compounds, to novel metal complex compounds and to novel ligands.

  本发明涉及将具有四齿配体的金属配合物化合物用作氧化催化剂，其化学式为（2），其中所有取代基的含义如权利要求1中定义的。本发明还涉及包含这种金属配合物化合物的配方，以及新型金属配合物和新型配体。
• Use of metal complex compounds as oxidation catalysts
  申请人：Schlingloff Gunther

  公开号：US20060100123A1

  公开（公告）日：2006-05-11

  Use of metal complex compounds of formula (1) [L n Mc m X p ] z Y q wherein Mc is manganese, titanium, iron, cobalt, nickel or copper, X is a coordinating or bridging radical, n and m are each independently of the other an integer having a value of from 1 to 8, p is an integer having a value of from 0 to 32, z is the charge of the metal complex, Y is a counter-ion, q=z/(charge Y), and L is a ligand of formula (2) wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , R 10 and R 11 are each independently of the others hydrogen: unsubstituted or substituted C 1 -C 18 alkyl or aryl; cyano; halogen; nitro; —COOR 12 or —SO 3 R 12 wherein R 12 is in each case hydrogen, a cation or unsubstituted or substituted C 1 -C 18 alkyl or aryl: —SR 13 , —SO 12 R 13 or —OR 13 wherein R 13 is in each case hydrogen or unsubstituted or substituted C 1 -C 18 alkyl or aryl; —NR 14 R 15 ; —(C 1 -C 6 alkylene)-NR 14 R 15 ; —N o R 14 R 15 R 16 ; —(C 1 -C 6 alkylene)-N o R 14 R 15 R 16 ; —N(R) 15 )—(C 1 -C 6 alkylene)-NR 1 R 15 ; —N[(C 1 -C 6 alkylene)-NR 14 R 15 ] 2 ; —N(R 13 )—(C 1 -C 6 alkylene)-N o R 14 R 15 R 16 , —N[C 1 -C 6 alkylene)-N o R 14 R 15 R 16 ] 2 ; —N(R 13 )—N—R 14 R 15 or —N(R 13 )—N o R 14 R 15 R 16: wherein R 13 is as defined above and R 14 , R 15 and R 16 are each independently of the other(s) hydrogen or unsubstituted or substituted C 1 -C 18 alkyl or aryl, or R 14 and R 15 together with the nitrogen atom bonding them form an unsubstituted or substituted 5-, 6- or 7-membered ring which may optionally contain further heterotatoms; with the proviso that (i) at least one of the substituents R 1 —R 11 contains a quaternized atom which is not directly bonded to one of the three pyridine A, B or C and that (ii) Y is neither I′ nor Cl′ in the case that Me is Mn(II), R 1 —R 5 and R 7 —R 11 are hydrogen and R 6 is formula (III) as catalysts for oxidation reactions, and the novel metal complex compounds of formula (1), the novel ligands of formula (2) and their starting materials.

  使用式（1）的金属配合物化合物 [LnMcmXp]zYq，其中Mc是锰、钛、铁、钴、镍或铜，X是配位或桥接基团，n和m分别独立地为1至8的整数，p为0至32的整数，z是金属配合物的电荷，Y是反离子，q=z/（反离子Y的电荷），L是式（2）的配体，其中R1、R2、R3、R4、R5、R6、R7、R8、R9、R10和R11各自独立地是氢、未取代或取代的C1-C18烷基或芳基、氰、卤素、硝基、-COOR12或-SO3R12，其中R12在每种情况下是氢、阳离子或未取代或取代的C1-C18烷基或芳基：-SR13、-SO12R13或-OR13，其中R13在每种情况下是氢或未取代或取代的C1-C18烷基或芳基；-NR14R15；-（C1-C6烷基）-NR14R15；-NoR14R15R16；-（C1-C6烷基）-NoR14R15R16；-N（R）15）-（C1-C6烷基）-NR1R15；-N [（C1-C6烷基）-NR14R15]2；-N（R13）-（C1-C6烷基）-NoR14R15R16，-N [（C1-C6烷基）-NoR14R15R16]2；-N（R13）-N-R14R15或-N（R13）-NoR14R15R16：其中R13如上所定义，R14、R15和R16各自独立地是氢或未取代或取代的C1-C18烷基或芳基，或者R14和R15连同它们之间的氮原子形成未取代或取代的5、6或7元环，该环可以选择性地含有进一步的杂原子；条件是（i）至少一个取代基R1-R11含有一个季铵化的原子，该原子没有直接与三个吡啶A、B或C之一相键合，并且（ii）在Me为Mn（II），R1-R5和R7-R11为氢，R6为式（III）的情况下，Y既不是I'也不是Cl'，作为氧化反应的催化剂，以及式（1）的新型金属配合物化合物、式（2）的新型配体及其起始材料。
• USE OF METAL COMPLEX COMPOUNDS AS OXIDATION CATALYSTS
  申请人：GERET Laurence

  公开号：US20060247144A1

  公开（公告）日：2006-11-02

  An automatic dishwasher detergent formulation comprising:—a) a metal complex compound of formula (1) [L n Me m X p ] z Y q (1), wherein Me is manganese, titanium, iron, cobalt, nickel or copper, X is a coordinating or bridging radical, n and m are each independently of the other an integer having a value of from 1 to 8, p is an integer having a value of from 0 to 32, z is the charge of the metal complex, Y is a counter-ion, q=z/(charge Y), and L is a ligand of formula (2) wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , R 10 and R 11 are each independently of the others hydrogen; unsubstituted or substituted C 1 -C 18 alkyl or aryl; cyano; halogen; nitro; —COOR 12 or —SO 3 R 12 wherein R 12 is in each case hydrogen, a cation or unsubstituted or substituted C 1 -C 18 alkyl or aryl; —SR 13 , —SO 2 R 13 or —OR 13 wherein R 13 is in each case hydrogen or unsubstituted or substituted C 1 -C 18 alkyl or aryl; —NR 14 R 15 ; —(C 1 -C 6 alkylene)-NR 14 R 15 ; —N ⊕ R 14 R 15 R 16 ; —(C 1 -C 6 alkylene)-N ⊕ R 14 R 15 R 16 ; —N(R 13 )—(C 1 -C 6 alkylene)-NR 14 R 15 ; —N[(C 1 -C 6 alkylene)-NR 14 R 15 ] 2 ; —N(R 13 )—(C 1 -C 6 alkylene)-N ⊕ R 14 R 15 R 16 , —N[(C 1 -C 6 alkylene)-N ⊕ R 14 R 15 R 16 ] 2 ; —N(R 13 )—N—R 14 R 15 or —N(R 13 )—N ⊕ R 14 R 15 R 16 , wherein R 13 is as defined above and R 14 , R 15 and R 16 are each independently of the other(s) hydrogen or unsubstituted or substituted C 1 -C 18 alkyl or aryl, or R 14 and R 15 together with the nitrogen atom bonding them form an unsubstituted or substituted 5-, 6- or 7-membered ring which may optionally contain further heteroatoms; with the proviso that (i) at least one of the substituents R 1 —R 11 contains a quaternized nitrogen atom which is not directly bonded to one of the three pyridine rings A, B or C and that (ii) Y is neither I − nor Cl − in the case that Me is Mn(II), R 1 —R 5 and R 7 —R 11 are hydrogen and R 6 is as catalysts for oxidation reactions; and b) a sulphonated polymer

  一种自动洗碗机洗涤剂配方，包括：- 公式（1）中的金属配合物化合物[LnMemXp]zYq（1），其中Me为锰、钛、铁、钴、镍或铜，X为配位或桥接基团，n和m分别独立地为1至8的整数，p为0至32的整数，z为金属配合物的电荷，Y为反离子，q = z /（Y电荷），L为公式（2）中的配体其中R1，R2，R3，R4，R5，R6，R7，R8，R9，R10和R11各自独立地为氢; 未取代或取代的C1-C18烷基或芳基; 氰基; 卤素; 硝基; -COOR12或-SO3R12，其中R12在每种情况下均为氢，阳离子或未取代或取代的C1-C18烷基或芳基; -SR13，-SO2R13或-OR13，其中R13在每种情况下均为氢或未取代或取代的C1-C18烷基或芳基; -NR14R15; -(C1-C6烷基)-NR14R15; -N⊕R14R15R16; -(C1-C6烷基)-N⊕R14R15R16; -N（R13） -（C1-C6烷基）-NR14R15; -N [（C1-C6烷基）-NR14R15]2; -N（R13） -（C1-C6烷基）-N⊕R14R15R16，-N [（C1-C6烷基）-N⊕R14R15R16]2; -N（R13） -N-R14R15或-N（R13） -N⊕R14R15R16，其中R13如上定义，而R14、R15和R16各自独立地为氢或未取代或取代的C1-C18烷基或芳基，或R14和R15与它们连接的氮原子形成未取代或取代的5、6或7元环，该环可以选择包含进一步的杂原子; 前提是（i）至少一个取代基R1-R11包含一个季铵氮原子，该氮原子未直接与三个吡啶环A、B或C之一结合，且（ii）在Me为Mn（II），R1-R5和R7-R11为氢，R6为氧化反应的催化剂的情况下，Y既不是I-也不是Cl-; 和b）磺化聚合物。
• Use of Metal Complexes Having Bispyridylpyrimidine or Bispyridyltriazine Ligands as Catalysts for Reactions With Peroxy Compounds for Bleaching Coloured Stains on Hard Surfaces
  申请人：Wieprecht Torsten

  公开号：US20080000032A1

  公开（公告）日：2008-01-03

  The present invention relates to the use of certain manganese complexes having bispyridylpyrimidine or bispyridyltriazine ligands or mixtures of such ligands as catalysts for reactions with peroxy compounds for bleaching coloured stains on hard surfaces, especially dishes in automatic dishwashers. The invention relates also to cleaning formulations for hard surfaces comprising such catalysts.

  本发明涉及使用具有双吡啶基嘧啶或双吡啶基三嗪配体或此类配体混合物的某些锰配合物作为过氧化物反应催化剂，用于漂白硬表面上的有色污渍，特别是自动洗碗机中的餐具。本发明还涉及包含此类催化剂的硬表面清洁配方。
• Use of metal complex compounds comprising pyridine pyrimidine or s-triazine derived ligands as catalysts for oxidations with organic peroxy acids and/or precursors of organic peroxy acids and h202
  申请人：Wieprecht Torsten

  公开号：US20090189119A1

  公开（公告）日：2009-07-30

  The invention accordingly relates to the use as catalysts of at least one metal complex of formula (1) [L n Me m X p ] z Y q (1), wherein all substituents have the meanings as defined in the claims for oxidation reactions with organic peroxy acids and/or precursors of organic peroxy acid and H 2 O 2 , as well as to novel detergent compositions.

  该发明涉及使用至少一个化合物的金属配合物作为催化剂，该化合物的化学式为（1）[LnMemXp]zYq(1)，其中所有取代基的含义如权利要求所定义，用于有机过氧酸和/或有机过氧酸前体以及H2O2的氧化反应，以及新型洗涤剂组合物。