cyclohexane carboxylate | 3198-23-0

• 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: cyclohexane carboxylate
• 英文别名: cyclohexylcarboxylate；carboxycyclohexane；Cyclohexanecarboxylate
• CAS: 3198-23-0
• 化学式: C₇H₁₁O₂
• 分子量: 127.163
• InChiKey: NZNMSOFKMUBTKW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.86
• 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：

  cyclohexane carboxylate 在 水 作用下， 生成 乙酸盐
  参考文献：
  名称：

  Energetics of product formation during anaerobic degradation of phthalate isomers and benzoate

  摘要：

  Methanogenic enrichment cultures grown on phthalate, isophthalate and terephthalate were incubated with the corresponding phthalate isomer on which they were grown, and a mixture of benzoate and the phthalate isomer, All cultures were incubated with bromoethanosulfonate to inactivate the methanogens in the mixed culture. Thus, product formation during fermentation of the aromatic substrates could be studied. It was found that reduction equivalents generated during oxidation of the aromatic substrates to acetate were incorporated in benzoate under formation of carboxycyclohexane. During Fermentation of the phthalate isomers, small amounts of benzoate were detected, suggesting that the initial step in the anaerobic degradation of the phthalate isomers is decarboxylation to benzoate. Gibbs free energy analyses indicated that during degradation of the phthalate isomers, benzoate, carboxycyclohexane, acetate and molecular hydrogen accumulated in such amounts that both the reduction and oxidation of benzoate yielded a constant and comparable amount of energy of approximately 30 kJ mol(-1). Based on these observations it is suggested that within narrow energetic limits, oxidation and reduction of benzoate may proceed simultaneously. Whether this is controlled by the Gibbs free energy change for carboxycyclohexane oxidation remains unclear. (C) 1999 Federation of European Microbiological Societies. Published by Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0168-6496(99)00022-7
• 作为产物：
  描述：

  苯甲酸阴离子 在 氢气 作用下， 生成 cyclohexane carboxylate
  参考文献：
  名称：

  Energetics of product formation during anaerobic degradation of phthalate isomers and benzoate

  摘要：

  Methanogenic enrichment cultures grown on phthalate, isophthalate and terephthalate were incubated with the corresponding phthalate isomer on which they were grown, and a mixture of benzoate and the phthalate isomer, All cultures were incubated with bromoethanosulfonate to inactivate the methanogens in the mixed culture. Thus, product formation during fermentation of the aromatic substrates could be studied. It was found that reduction equivalents generated during oxidation of the aromatic substrates to acetate were incorporated in benzoate under formation of carboxycyclohexane. During Fermentation of the phthalate isomers, small amounts of benzoate were detected, suggesting that the initial step in the anaerobic degradation of the phthalate isomers is decarboxylation to benzoate. Gibbs free energy analyses indicated that during degradation of the phthalate isomers, benzoate, carboxycyclohexane, acetate and molecular hydrogen accumulated in such amounts that both the reduction and oxidation of benzoate yielded a constant and comparable amount of energy of approximately 30 kJ mol(-1). Based on these observations it is suggested that within narrow energetic limits, oxidation and reduction of benzoate may proceed simultaneously. Whether this is controlled by the Gibbs free energy change for carboxycyclohexane oxidation remains unclear. (C) 1999 Federation of European Microbiological Societies. Published by Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0168-6496(99)00022-7

文献信息

• Large binding constant differences between aromatic and aliphatic substrates in positively charged cavities indicative of higher order electric effects
  作者：Hans-J�rg Schneider、Thomas Blatter、Svetlana Simova、Isolde Theis

  DOI：10.1039/c39890000580

  日期：——

  Aliphatic substrates show, in comparison to aromatic substrates of similar shape, up to 60 times lower binding constants with a cyclophane bearing +N charges on the inside of the cavity; much smaller differences are observed with the same cyclophane bearing no charges in the vicinity of the substrate.

  与类似形状的芳族底物相比，脂肪族底物的结合常数低60倍，而在腔体内部带有+ N电荷的环烷环糊精；在基材附近没有电荷的同一个环烷中，观察到的差异要小得多。
• Coordinative control of photoinduced electron transfer: bulky carboxylates as molecular curtains
  作者：Irene Bruseghini、Luigi Fabbrizzi、Maurizio Licchelli、Angelo Taglietti

  DOI：10.1039/b202815h

  日期：2002.6.19

  An intramolecular photoinduced electron transfer which takes place in a ZnII polyamine complex can be interrupted through coordination of a bulky carboxylate anion, acting as a curtain.

  在 ZnII 多胺复合物中发生的分子内光诱导电子转移，可以通过配位一个笨重的羧酸根阴离子作为帷幕而中断。
• AMINOPYRIMIDINES AS SYK INHIBITORS
  申请人：Altman Michael D.

  公开号：US20140148474A1

  公开（公告）日：2014-05-29

  The present invention provides novel pyrimidine amines of formula I which are potent inhibitors of spleen tyrosine kinase, and are useful in the treatment and prevention of diseases mediated by said enzyme, such as asthma, COPD, rheumatoid arthritis and cancer.

  本发明提供了一种新型的嘧啶胺化合物I，它们是脾脏酪氨酸激酶的有效抑制剂，并可用于治疗和预防由该酶介导的疾病，如哮喘、慢性阻塞性肺病、类风湿性关节炎和癌症。
• BIPYRIDYLAMINOPYRIDINES AS SYK INHIBITORS
  申请人：Deschenes Denis

  公开号：US20140249130A1

  公开（公告）日：2014-09-04

  The present invention provides novel pyrimidine amines of formula I which are potent inhibitors of spleen tyrosine kinase, or are prodrugs thereof, and are useful in the treatment and prevention of diseases mediated by said enzyme, such as asthma, COPD and rheumatoid arthritis and cancer.

  本发明提供了式I的新型嘧啶胺，它们是脾酪氨酸激酶的有效抑制剂，或是其前药，可用于治疗和预防由该酶介导的疾病，如哮喘、慢性阻塞性肺疾病、类风湿性关节炎和癌症。
• Bipyridylaminopyridines as Syk inhibitors
  申请人：Deschenes Denis

  公开号：US09145391B2

  公开（公告）日：2015-09-29

  The present invention provides novel pyrimidine amines of formula I which are potent inhibitors of spleen tyrosine kinase, or are prodrugs thereof, and are useful in the treatment and prevention of diseases mediated by said enzyme, such as asthma, COPD and rheumatoid arthritis and cancer.

  本发明提供了一种新型的嘧啶胺式化合物I，它们是脾酪氨酸激酶的有效抑制剂，或是其前药，可用于治疗和预防由该酶介导的疾病，如哮喘、慢性阻塞性肺疾病、类风湿性关节炎和癌症。