N-(5-chloro-2-hydroxy-3-methylbenzyl)glycine | 130291-85-9

• 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: N-(5-chloro-2-hydroxy-3-methylbenzyl)glycine
• 英文别名: H2(5,3-Cl,Me-hbg)；2-[(5-Chloro-2-hydroxy-3-methylphenyl)methylamino]acetic acid
• CAS: 130291-85-9
• 化学式: C₁₀H₁₂ClNO₃
• 分子量: 229.663
• InChiKey: VPKUKXPKGUIGFX-UHFFFAOYSA-N

物化性质

• 沸点：
  405.1±45.0 °C(Predicted)
• 密度：
  1.360±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  哌啶 、 manganese(II) perchlorate hexahydrate 、 N-(5-chloro-2-hydroxy-3-methylbenzyl)glycine 在 O₂ 作用下， 以 甲醇 、 乙醇 为溶剂， 以66%的产率得到
  参考文献：
  名称：

  A series of heteroleptic complexes of the type fac-[MnIIIL2]− [H2L=derivatives of N-(2-hydroxybenzyl)glycine or N-(5-nitro-2-hydroxybenzyl)sarcosine] possessing unusual Mn(III) co-ordination spheres

  摘要：

  The mononuclear manganese(III) complexes [C5H10NH2][MnL2] [L2- = a substituted N-(2-hydroxybenzyl)glycinate (hbg(2-)) viz. 3,5-dibromo- (3,5-Br-hbg(2-)), 3,5-dichloro- (3,5-Cl-hbg(2-)), 3-methyl-5-chloro- (3,5-Me,Cl-hbg(2-)), 5-bromo- (5-Br-hbg(2-)), 5-chloro- (5-Cl-hbg(2-)), 5-nitro- (5-NO2-hbg(2-)) or N-(5-nitro-2-hydroxybenzyl)sarcosine (5-NO2-hbs(2-))] have been synthesised by reaction of the appropriate ligand with manganese(II) perchlorate under ambient conditions in a 2:1 molar ratio using piperidine as base. The structures of three of these complexes, [C5H10NH2][Mn(3,5-Cl-hbg)(2)] (2), [C5H10NH2][Mn(5-NO2-hbg)(2)] (6) and [C5H10NH2][Mn(5-NO2-hbs)(2)] (7) have been-elucidated by single-crystal X-ray crystallography and each displays two similar, independent [MnL2](-) ions in the asymmetric unit linked via piperidinium cations through hydrogen bonding. The ligands co-ordinate in a facial tridentate fashion with the three donor atoms being the phenolate and carboxylate oxygens and the amine nitrogen. The geometry at the Mn centres is compressed rhombic octahedral consistent with a pseudo-Jahn-Teller compression along the Mn-O(phenolate) axis. Mean bond lengths are in the ranges 1.886-1.889 Angstrom for the Mn-O(phenolate), 2.062-2.125 Angstrom for the Mn-O(carboxylate) and 2.091-2.184 Angstrom for the Mn-N(amine) distances. The magnetic susceptibility and electronic and IR spectroscopic data are discussed with reference to the crystal structures. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00139-5
• 作为产物：
  描述：

  聚合甲醛 、 4-氯-2-甲基苯酚 、 聚甘氨酸 在 sodium acetate 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 1.0h， 以22%的产率得到N,N-bis(5-chloro-2-hydroxy-3-methylbenzyl)glycine
  参考文献：
  名称：

  Wilson, J. Gerald, Australian Journal of Chemistry, 1990, vol. 43, # 7, p. 1283 - 1289

  摘要：

  DOI：

文献信息

• Complexes of cobalt(<scp>iii</scp>) with phenolate-containing polydentate ligands and bovine serum apo-transferrin: towards creating spectroscopic models for cobalt(<scp>iii</scp>)–tyrosinate interactions
  作者：Musa S. Shongwe、Said K. M. Al-Hatmi、Helder M. Marques、Rachel Smith、Ryoji Nukada、Masahiro Mikuriya

  DOI：10.1039/b202161g

  日期：——

  non-equivalent complex anions in the unit cell connected through hydrogen bonding via the piperidinium cation. The two hbg2− ligands in each complex ion are arranged facially around the cobalt(III) ion and each ligand employs a phenolate oxygen, an amine nitrogen and a carboxylate oxygen to form a distorted octahedral geometry with Ci symmetry. These compounds (1–5) serve as spectroscopic models for the interaction

  一系列不同取代的N-（2-羟基苄基）甘氨酸盐（hbg 2-）的每个成员的反应配体[5-溴-（5-Br-hbg 2-）; 5-氯-（5-Cl-hbg 2-）; 3,5-二氯-（3,5-Cl 2 -hbg 2-）; 5-氯-3-甲基-（5,3-Cl，Me-hbg 2-）; 和3,5-二甲基（3,5--ME 2 -hbg 2- ）]与钴（II中提供的钴在环境条件下化学计算量的）III通式络合阴离子反式，反式，反式- [CO（ hbg）2 ] -。的[C单晶X射线分析5 ħ 10 NH 2 - ]反式，反式，反式-[Co（3,5-Cl 2 -hbg）2 ] 3和[C 5 H 10 NH 2 ]-反式，反式，反式-[Co（3,5-Me 2 -hbg）2 ] 5 [C 5 H 10 NH 2 ] =哌啶抗衡离子}揭示了这些化合物的相似结构基序。每个晶体结构在晶胞中均显示出两个非等价的配位阴离子，这