外消旋（溴乙酰胺基苯基甲基）乙二胺四乙酸 | 84256-91-7

• 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
• 中文名称: 外消旋（溴乙酰胺基苯基甲基）乙二胺四乙酸
• 英文名称: rac (Bromoacetamidophenylmethyl)ethylenediaminetetraacetic acid
• 英文别名: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propyl]-(carboxymethyl)amino]acetic acid
• CAS: 84256-91-7
• 化学式: C₁₉H₂₄BrN₃O₉
• 分子量: 518.3
• InChiKey: VOQPQBGCWBEYEV-UHFFFAOYSA-N

物化性质

• 沸点：
  840.9±65.0 °C(Predicted)
• 密度：
  1.669±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -3.9
• 重原子数：
  32
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  185
• 氢给体数：
  5
• 氢受体数：
  11

文献信息

• NOVEL CHELATING AGENTS AND CONJUGATES THEREOF, THEIR SYNTHESIS AND USE AS DIAGNOSTIC AND THERAPEUTIC AGENTS
  申请人：Therpharm GmbH

  公开号：EP1406879A1

  公开（公告）日：2004-04-14
• US4634586A
  申请人：——

  公开号：US4634586A

  公开（公告）日：1987-01-06
• US4917878A
  申请人：——

  公开号：US4917878A

  公开（公告）日：1990-04-17
• US5001072A
  申请人：——

  公开号：US5001072A

  公开（公告）日：1991-03-19
• [EN] NOVEL CHELATING AGENTS AND CONJUGATES THEREOF, THEIR SYNTHESIS AND USE AS DIAGNOSTIC AND THERAPEUTIC AGENTS<br/>[FR] AGENTS COMPLEXANTS ET CONJUGUES ; SYNTHESE ET UTILISATION A DES FINS DIAGNOSTIQUES ET THERAPEUTIQUES
  申请人：THERAPHARM GMBH

  公开号：WO2003008394A1

  公开（公告）日：2003-01-30

  The present invention relates to novel bifunctional chelates that are based on asymmetrical cyclen derivatives. The chelates contain either three acetates and one methylphosphonic arm or three acetates and one methylphosphonic arm enabling to link the chelate through P-alkyl within phosphoric acid derivative or through P-O-alkyl within phosphonic derivative to any organic backbone suited for targeting. Suitable targeting moieties are monoclonal antibodies, their fragments and recombinant derivatives such as single chain antibodies, diabodies, triabodies, humanized, human or chimeric variants but also peptides, aptamers, spiegelmers, nucleotides, anti sense oligomers and conventional small molecules. These novel bifunctional chelates are suited for the production of kits for the routine labelling of targeting moieties to be used in radiotherapy with radiometals such as Yttrium-90, or for Magnetic Resonance Imagining (MRI) using Gadolinium.