2-propoxyisobutyl isonitrile | 145550-62-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-propoxyisobutyl isonitrile
• 英文别名: PIBI；2-Methyl-2-propoxypropyl isocyanide；1-isocyano-2-methyl-2-propoxypropane
• CAS: 145550-62-5
• 化学式: C₈H₁₅NO
• 分子量: 141.213
• InChiKey: CQZRSZNBJXGPQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  13.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  copper(l) chloride 、 2-propoxyisobutyl isonitrile 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Molecular, crystal structure and Hirshfield analysis of tetrakis (2-propoxy isobutyl isonitrile) copper(I) tetrafluoroborate by power X-ray diffraction study

  摘要：

  The molecular and crystal structures of tetrakis (2-propoxy isobutyl isonitrile) copper(I) tetrafluoroborate [Cu(PIBI)4]BF4 were confirmed by powder X-ray diffraction study. The preparation and spectroscopic identification were previously reported. The molecular structure displays the distinctive caion [Cu(PIBI)4] + and anion [BF4]-. The Cu(I) center of [Cu(PIBI)4]+ unit is surrounded by four 2-propoxy isobutyl isonitrile ligands (each via its isonitrile C atom) asumming a typical tetrahedral geometry. The isontrile C atoms are covalently bonded to Cu center with a mean bond disntance of 1.963(7) Å and C-Cu-C angle of 109.4(4)ᵒ. The mean C≡N distance (1.138(9) Å) and rather linear of Cu-C≡N angles (the largest Cu-C-N angle is 177.8(6)ᵒ and the smallest angle is 173.9(0)ᵒ give a strong indication that the C≡N bond order of 3 in the complex [Cu(PIBI)4]BF4. The counter-ion BF4- has almost an ideal tetrahedral geometry with an average B-F bond distance of 1.350(4) Å. The crystal packing is achieved by C—H·· ·F short contacts, where each individual [BF4]- anion is involved symmetrically by its four F atoms with four different surrounding [Cu(PIBI)4]+ cations to form supramolecular three-dimensional network. A Hirshfeld surface analysis was carried out to investigate the intermolecular interactions.

  DOI：

  10.33224/rrch.2024.69.3-4.05
• 作为产物：
  描述：

  N-(2-methyl-2-propoxypropyl)formamide 在 吡啶 、 三氯氧磷 作用下， 以 苯 为溶剂， 生成 2-propoxyisobutyl isonitrile
  参考文献：
  名称：

  Molecular, crystal structure and Hirshfield analysis of tetrakis (2-propoxy isobutyl isonitrile) copper(I) tetrafluoroborate by power X-ray diffraction study

  摘要：

  The molecular and crystal structures of tetrakis (2-propoxy isobutyl isonitrile) copper(I) tetrafluoroborate [Cu(PIBI)4]BF4 were confirmed by powder X-ray diffraction study. The preparation and spectroscopic identification were previously reported. The molecular structure displays the distinctive caion [Cu(PIBI)4] + and anion [BF4]-. The Cu(I) center of [Cu(PIBI)4]+ unit is surrounded by four 2-propoxy isobutyl isonitrile ligands (each via its isonitrile C atom) asumming a typical tetrahedral geometry. The isontrile C atoms are covalently bonded to Cu center with a mean bond disntance of 1.963(7) Å and C-Cu-C angle of 109.4(4)ᵒ. The mean C≡N distance (1.138(9) Å) and rather linear of Cu-C≡N angles (the largest Cu-C-N angle is 177.8(6)ᵒ and the smallest angle is 173.9(0)ᵒ give a strong indication that the C≡N bond order of 3 in the complex [Cu(PIBI)4]BF4. The counter-ion BF4- has almost an ideal tetrahedral geometry with an average B-F bond distance of 1.350(4) Å. The crystal packing is achieved by C—H·· ·F short contacts, where each individual [BF4]- anion is involved symmetrically by its four F atoms with four different surrounding [Cu(PIBI)4]+ cations to form supramolecular three-dimensional network. A Hirshfeld surface analysis was carried out to investigate the intermolecular interactions.

  DOI：

  10.33224/rrch.2024.69.3-4.05

文献信息

• CONJUGATES DERIVED FROM NON-STEROIDAL ANTI-INFLAMMATORY DRUGS AND METHODS OF USE THEREOF IN IMAGING
  申请人：Reiley Pharmaceuticals, Inc.

  公开号：US20150374858A1

  公开（公告）日：2015-12-31

  Conjugates derived from non-steroidal anti-inflammatory drugs (NSAIDs) and methods of use thereof are disclosed, useful for, inter alia, identifying and localizing the site of pathology and/or inflammation responsible for the sensation of pain in a patient; for identifying the sites of primary, secondary, benign, or malignant tumors; and for diagnosing infection or confirming or ruling out suspected infection. The NSAID-based conjugates contain an imaging moiety. The conjugates concentrate at sites of increased cyclooxygenase expression, thus revealing the sites of increased prostaglandin production, which is correlated with pain and inflammation, and correlated with tumor presence and/or location. Identifying areas of increased COX expressing can also aid in screening for infections.

  本文披露了从非甾体抗炎药（NSAIDs）中衍生出的共轭物及其使用方法，可用于识别和定位导致患者疼痛感的病理和/或炎症部位；用于识别原发性、继发性、良性或恶性肿瘤的部位；以及用于诊断感染或确认或排除疑似感染。基于NSAID的共轭物包含成像部分。共轭物集中于COX表达增加的部位，从而揭示了增加的前列腺素产生的部位，这与疼痛和炎症相关，并与肿瘤存在和/或位置相关。识别COX表达增加的区域也有助于筛查感染。
• Method for synthesis and 99mTc labelling of 2-alkoxyisobutylisonitrile
  申请人：INSTITUTE OF NUCLEAR ENERGY RESEARCH, CHINESE ATOMIC ENERGY COUNCIL

  公开号：EP0546233A1

  公开（公告）日：1993-06-16

  A new method for synthesizing 2-alkoxyisobutylisonitrile is provided in which isobutylene is used as the starting material. The haloalkoxylation of isobutylene in alcohol medium gives 2-alkoxyisobutylhalide which is then converted to 2-alkoxyisobutylamine. In the basic condition, the reaction of 2-alkoxyisobutylamine with chloroform produces 2-alkoxyisobutylisonitrile. The synthesis process contains three steps by which a higher yield is achieved. 2-Alkoxyisobutylisonitrile is labelled with technetium-99m by exchange labelling of stable tetrakis(2-alkoxyisobutylisonitrile)copper(l) complex. Tetrakis(2-alkoxyisobutylisonitrile)copper(l) complex can be prepared by the exchange of acetonitrile molecules in tetrakis(acetonitrile)copper(l) complex with isonitrile ligands.

  提供了一种合成 2-烷氧基异丁基异腈的新方法，其中异丁烯被用作起始原料。异丁烯在醇介质中进行卤代烷氧基化反应生成 2-烷氧基异丁基卤化物，然后转化为 2-烷氧基异丁胺。在基本条件下，2-烷氧基异丁胺与氯仿反应生成 2-烷氧基异丁基异腈。合成过程包括三个步骤，通过这三个步骤可以获得更高的产率。通过交换标记稳定的四(2-烷氧基异丁基异腈)铜(l)络合物，用锝-99m 标记 2-烷氧基异丁基异腈。四(2-烷氧基异丁基异腈)铜(l)络合物可通过交换四(乙腈)铜(l)络合物中的乙腈分子与异腈配体来制备。
• US5210270A
  申请人：——

  公开号：US5210270A

  公开（公告）日：1993-05-11
• US5346995A
  申请人：——

  公开号：US5346995A

  公开（公告）日：1994-09-13