((4-dimethylamino)pyridinio)acetate | 178390-39-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ((4-dimethylamino)pyridinio)acetate
• 英文别名: 4-dimethylaminopyridinioacetate；2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate
• CAS: 178390-39-1
• 化学式: C₉H₁₂N₂O₂
• 分子量: 180.206
• InChiKey: HKXXFTVOYVMEKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  47.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  silver nitrate 、 ((4-dimethylamino)pyridinio)acetate 以 水 为溶剂， 生成
  参考文献：
  名称：

  甜菜碱衍生物的两种聚合银（I）配合物的制备和晶体结构

  摘要：

  两种甜菜碱衍生物的聚合银（I）配合物，即[{Ag 2（L 1）2（NO 3）（H 2 O）} n ]（NO 3）n（1）和[L 1 = 4-二甲基氨基吡啶-乙酸酯，p -Me 2 NC 5 H ^ 4 ñ + CH 2 CO 2 - ; L 2＝ 1，4-二氮杂双环[2.2.2]辛烷-1，4-二丙酸酯；- Ö 2 C（CH 2）2 Ñ +（CH 2 CH 2）3 Ñ +（CH 2）2 CO 2 - ]，已经制备和表征通过X射线晶体学。配合物1通过相邻的双（羧基-O，O '）-桥二聚体之间相对较弱的金属-羧酸盐键表现出之字形链结构，其中两个独立的Ag I原子的配位球分别由不明的硝酸盐或水配位体完成在更长的接触时间。复数2由平行于b的三个独立的无限之字形链组成方向，其中Ag I原子通过双甜菜碱配体以端对端方式交联。基于双（羧基-O，O '）-桥联的中心对称二聚体单元的无限链中的Ag···Ag分离[2

  DOI：

  10.1016/0277-5387(96)00228-8
• 作为产物：
  描述：

  chloroacetic acid(4-dimethylaminopyridine)salt 在 methyloxirane 作用下， 以 甲醇 、 水 为溶剂， 反应 1.0h， 以68%的产率得到((4-dimethylamino)pyridinio)acetate
  参考文献：
  名称：

  Dega-Szafran, Zofia; Kowalczyk, Iwona; Szafran, Miroslaw, Bulletin of the Polish Academy of Sciences: Chemistry, 1995, vol. 43, # 4, p. 303 - 312

  摘要：

  DOI：

文献信息

• Molecular structure and hydrogen bonding of 4-dimethylaminopyridinioacetate in its crystalline dihydrate and hydrochloride trihydrate, L·2H2O and [L2H]Cl·3H2O (L=p-Me2NC5H4N+CH2CO2 −)
  作者：Ping-Rong Wei、Qi Li、Thomas C. W. Mak

  DOI：10.1007/bf01669730

  日期：1996.2

  The crystalline dihydrate and hydrochloride trihydrate of a new betaine, namely, L . 2H(2)O (1) and [L(2)H]Cl . 3H(2)O (2) (L = p-Me(2)NC(5)H(4)N(+)CH(2)CO(2)), have been synthesized and characterized by X-ray crystallography. Molecule L in compound 1 [space group Pbcn, with a = 15.732(3), b = 7.894(2), c = 18.304(4) Angstrom, and Z = 8] possesses approximate C-s symmetry. The formation of hydrogen bonds by water molecules bridging neighboring carboxy oxygen atoms leads to an infinite two-dimensional network composed of a packing of two different kinds of 12-membered rings. In compound 2 [space group with a = 7.341(2), b = 9.543(2), c = 17.010(4) Angstrom, alpha = 82.43(2)degrees, beta = 80.34(2)degrees, gamma = 74.05(2)degrees, and Z = 2], the carboxylate groups of a pair of betaine molecules are bridged by a proton to form a dimeric cation L(2)H(+) with a very strong asymmetric hydrogen bond of length 2.464(7) Angstrom. The crystal structure features a hydrogen-bonded corrugated ribbon comprising an alternate arrangement of edge-sharing centrosymmetric (H2O)(4)(Cl-)(2) and (H2O)(4) rings running parallel to the a axis.
• Wei, Pingrong; Mak, Thomas C. W.; Atwood, David A., Inorganic Chemistry, 1998, vol. 37, # 10, p. 2605 - 2607
  作者：Wei, Pingrong、Mak, Thomas C. W.、Atwood, David A.

  DOI：——

  日期：——
• A dinuclear manganese(II) complex doubly bridged by skew-skew μ-carboxylato groups: synthesis and X-ray structure of [{Mn(bpy)2(p-Me2N+C5H4NCH2CO2−)}2] (ClO4)4
  作者：Ping-Rong Wei、Qi Li、Wing-Por Leung、Thomas C.W. Mak

  DOI：10.1016/s0277-5387(96)00365-8

  日期：1997.1

  In the novel centrosymmetric dinuclear manganese(II) complex [Mn(bpy)(2)(p-Me(2)N(+)C(5)H(4)NCH(2) CO2-)}(2)](ClO4)(4), the bridging betaine ligand functions in an abnormal non-planar skew-skew mode, with both Mn-II atoms lying on the same side of the mean plane of each bridging carboxylato group. The intramolecular metal-metal separation in the dinuclear cation agrees well with those in the range 4.64-4.79 Angstrom found for known doubly carboxylato-bridged manganese(II) complexes. Copyright (C) 1996 Elsevier Science Ltd
• Dega-Szafran, Zofia; Kowalczyk, Iwona; Szafran, Miroslaw, Bulletin of the Polish Academy of Sciences: Chemistry, 1995, vol. 43, # 4, p. 303 - 312
  作者：Dega-Szafran, Zofia、Kowalczyk, Iwona、Szafran, Miroslaw

  DOI：——

  日期：——
• Preparation and crystal structures of two polymeric silver(I) complexes of betaine derivatives
  作者：Ping-Rong Wei、Qi Li、Bo-Mu Wu、Thomas C.W Mak

  DOI：10.1016/0277-5387(96)00228-8

  日期：——

  Polymeric silver(I) complexes of two betaine derivatives, namely [Ag2(L1)2(NO3)(H2O)}n](NO3)n (1) and [L1 = 4-dimethylaminopyridinio-acetate, p-Me2NC5H4N+CH2CO2−; L2 = 1,4-diazoniabicyclo[2.2.2]octane-1,4-dipropionate; −O2C(CH2)2N+ (CH2CH2)3N+ (CH2)2CO2−], have been prepared and characterized by X-ray crystallography. Complex 1 exhibits a zigzag chain structure via comparatively weak metal-carboxylate

  两种甜菜碱衍生物的聚合银（I）配合物，即[Ag 2（L 1）2（NO 3）（H 2 O）} n ]（NO 3）n（1）和[L 1 = 4-二甲基氨基吡啶-乙酸酯，p -Me 2 NC 5 H ^ 4 ñ + CH 2 CO 2 - ; L 2＝ 1，4-二氮杂双环[2.2.2]辛烷-1，4-二丙酸酯；- Ö 2 C（CH 2）2 Ñ +（CH 2 CH 2）3 Ñ +（CH 2）2 CO 2 - ]，已经制备和表征通过X射线晶体学。配合物1通过相邻的双（羧基-O，O '）-桥二聚体之间相对较弱的金属-羧酸盐键表现出之字形链结构，其中两个独立的Ag I原子的配位球分别由不明的硝酸盐或水配位体完成在更长的接触时间。复数2由平行于b的三个独立的无限之字形链组成方向，其中Ag I原子通过双甜菜碱配体以端对端方式交联。基于双（羧基-O，O '）-桥联的中心对称二聚体单元的无限链中的Ag···Ag分离[2