Dimethyl-phenylammonium-essigsaeure-betain | 99325-22-1

• 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: Dimethyl-phenylammonium-essigsaeure-betain
• 英文别名: dimethylphenyl betaine；Dimethyl-phenyl-ammonio-essigsaeure-hydroxyd；N-carboxymethyl-N,N-dimethyl-anilinium betaine；N-Carboxymethyl-N,N-dimethyl-anilinium-betain；Dimethylphenylbetain；2-[Dimethyl(phenyl)azaniumyl]acetate
• CAS: 99325-22-1
• 化学式: C₁₀H₁₃NO₂
• 分子量: 179.219
• InChiKey: WEMFIGZASIEGGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Dimethyl-phenylammonium-essigsaeure-betain 生成 methyl 2-(methyl(phenyl)amino)acetate
  参考文献：
  名称：

  Willstaetter; Kahn, Chemische Berichte, 1904, vol. 37, p. 406

  摘要：

  DOI：
• 作为产物：
  描述：

  N-methoxycarbonylmethyl-N,N-dimethyl-anilinium; iodide 在 silver(l) oxide 作用下， 生成 Dimethyl-phenylammonium-essigsaeure-betain
  参考文献：
  名称：

  Willstaetter; Kahn, Chemische Berichte, 1904, vol. 37, p. 406

  摘要：

  DOI：

文献信息

• Mueller,E.; Huber-Emden,H., Justus Liebigs Annalen der Chemie, 1961, vol. 649, p. 70 - 87
  作者：Mueller,E.、Huber-Emden,H.

  DOI：——

  日期：——
• �ber Reaktionen mit Betainen, 19. Mitt. �ber den Einflu� der Substituenten am kationischen Zentrum von Betainen auf die Bildungstendenz der Di-trifluoracetyl-N-Ylide
  作者：Erich Ziegler、Helga Wittmann

  DOI：10.1007/bf00809158

  日期：——
• ZIEGLER, E.;WITTMANN, H., MONATSH. CHEM., 1985, 116, N 6-7, 821-829
  作者：ZIEGLER, E.、WITTMANN, H.

  DOI：——

  日期：——
• Structural, spectroscopic and theoretical studies of dimethylphenyl betaine complex with two molecules of 2,6-dichloro-4-nitro-phenol
  作者：Mirosław Szafran、Anna Komasa、Kinga Ostrowska、Andrzej Katrusiak、Zofia Dega-Szafran

  DOI：10.1016/j.saa.2014.10.007

  日期：2015.2

  The 1:2 complex (1) of dimethylphenyl betaine (DMPB) with two molecules of 2,6-dichloro-4-nitro-phenol (DCNP) was prepared and characterized by X-ray diffraction, B3LYP/6-311++G(d,p) and B3LYP-D3/6-311++G(d,p)calculations, FTIR and NMR spectroscopies. The crystal is monoclinic, space group P2(1)/c with Z = 4. The protons at the oxygen atoms of phenols are bonded to each oxygen atoms of the DMPB carboxylate group by two nonequivalent H-bonds with the O-H center dot center dot center dot O distances of 2.473(5) and 2.688(4) angstrom. Both H-bonds in the optimized structures 2 (in vacuum), 3 (in DMSO solution) and dispersion-correlated functional (D3) 4 (in vacuum) are comparable and are slightly shorter than O(6)-H(O6)center dot center dot center dot O(2) in the crystal. The FOR spectrum of 1 shows a broad absorption in the 3400-2000 cm(-1) region corresponding to a longer hydrogen bond and a broad absorption in the 1800-500 cm(-1) region caused by the shorter H-bond. The relations between the experimental C-13 and H-1 chemical shifts (delta(exp)) of the investigated compound 1 in DMSO solution and GIAO/B3LYP/6-311++G(d,p) magnetic isotropic shielding constants (sigma(calc)) obtained by using the screening solvation model (COSMO) for 3 are linear and reproduce well the experimental chemical shifts described by the equation: delta(exp) = a + b sigma(calc). (C) 2014 Elsevier B.V. All rights reserved.
• Willstaetter; Kahn, Chemische Berichte, 1904, vol. 37, p. 406
  作者：Willstaetter、Kahn

  DOI：——

  日期：——