[Fe(tris(6-neopentylamino-2-pyridylmethyl)amine)(OH)(PhCOO)]ClO4 monohydrate | 213131-09-0

• 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: [Fe(tris(6-neopentylamino-2-pyridylmethyl)amine)(OH)(PhCOO)]ClO4 monohydrate
• CAS: 213131-09-0
• 化学式: C₄₀H₅₇FeN₇O₃*ClO₄*H₂O
• 分子量: 857.251
• InChiKey: RFYBVJSGZZBNMS-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  sodium benzoate 、 iron perchlorate hexahydrate 、 tris[(6-neopentylamino-2-pyridyl)methyl]amine 以 水 、 乙腈 为溶剂， 以89%的产率得到[Fe(tris(6-neopentylamino-2-pyridylmethyl)amine)(OH)(PhCOO)]ClO4 monohydrate
  参考文献：
  名称：

  Structural and Spectroscopic Features of a cis (Hydroxo)-Fe^III-(Carboxylato) Configuration as an Active Site Model for Lipoxygenases

  摘要：

  In our preliminary communication (Ogo, S.; Wada, S.; Watanabe, Y.; Iwase, M.; Wada, A.; Harata, M.; Jitsukawa, K.; Masuda, H.; Einaga, H. Angew. Chem., Int. Ed. 1998, 37, 2102-2104), we reported the first example of X-ray analysis of a mononuclear six-coordinate (hydroxo)iron(III) non-heme complex, [Fe-III(tnpa)(OH)(RCO2)]ClO4 [tnpa = tris(6-neopentylamino-2-pyridylmethyl)amine; for 1, R = C6H5], which has a characteristic cis (hydroxo)Fe-III-(carboxylato) configuration that models the cis (hydroxo)-Fe-III-(carboxylato) moiety of the proposed (hydroxo)iron(III) species of lipoxygenases. In this full account, we report structural and spectroscopic characterization of the cis (hydroxo)-Fe-III-(carboxylato) configuration by extending the model complexes from 1 to [Fe-III(tnpa)(OH)(RCO2)]ClO4 (2, R = CH3; 3, R = H) whose cis (hydroxo)-Fe-III-(carboxylato) moieties are isotopically labeled by (OH-)-O-18, (OD-)-O-16, (OD-)-O-18, (CH3CO2-)-C-12-C-12-O-18, (CH3CO2-)-C-12-C-13-O-16, (CH3CO2-)-C-13-C-12-O-16, (CH3CO2-)-C-13-C-13-O-16, and (HCO2-)-C-13-O-16. Complexes 1-3 are characterized by X-ray analysis, IR, EPR, and UV-vis spectroscopy, and electrospray ionization mass spectrometry (ESI-MS).

  DOI：

  10.1021/ic0200040

文献信息

• Synthesis, Structure, and Spectroscopic Properties of [Feiii(tnpa)(OH)(PhCOO)]ClO4: A Model Complex for an Active Form of Soybean Lipoxygenase-1
  作者：Seiji Ogo、Senji Wada、Yoshihito Watanabe、Masakazu Iwase、Akira Wada、Manabu Harata、Koichiro Jitsukawa、Hideki Masuda、Hisahiko Einaga

  DOI：10.1002/(sici)1521-3773(19980817)37:15<2102::aid-anie2102>3.0.co;2-a

  日期：1998.8.17

  The cis configuration between the hydroxo and the carboxylato and the three amino groups of the tetradentate, tripodal ligand tris(6-neopentylamino-2-pyridylmethyl)amine favors the formation of hydrogen bonds which stabilize the hydroxo-Feiii complex 1. Thus, its structure closely resembles that of the active center of Feiii -soybean lipoxygenase-1, which also contains a six-coordinate Feiii atom.