biguanidium(2+) carbonate monohydrate | 65091-64-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: biguanidium(2+) carbonate monohydrate
• 英文别名: bisguanidine carbonate；Carbonic acid;1-(diaminomethylidene)guanidine；carbonic acid;1-(diaminomethylidene)guanidine
• CAS: 65091-64-7
• 化学式: CH₂O₃*C₂H₇N₅
• 分子量: 163.136
• InChiKey: NDVLRVUEPNFWIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.62
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  172
• 氢给体数：
  6
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  biguanidium(2+) carbonate monohydrate 、 2-乙酰基环己酮 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 反应 0.17h， 生成 N-(4-methyl-5,6,7,8-tetrahydro-quinazolin-2-yl)-guanidine carbonate
  参考文献：
  名称：

  [DE] GUANIDINDERIVATE
  [EN] GUANIDINE DERIVATIVES
  [FR] DERIVES DE GUANIDINE

  摘要：

  通用式（I）的胍基衍生物以及其水合物或溶剂化物，作为神经肽FF受体拮抗剂，用于治疗疼痛和过敏症，酒精、精神药物和尼古丁依赖的戒断症状，以及预防或消除这些依赖，调节胰岛素释放、摄食、记忆功能、血压、电解质和能量平衡，以及治疗尿失禁。

  公开号：

  WO2005023781A1
• 作为产物：
  描述：

  二聚氰胺 在 氯化铵 、 sodium carbonate 作用下， 以 苯酚 、 水 为溶剂， 反应 6.0h， 生成 biguanidium(2+) carbonate monohydrate
  参考文献：
  名称：

  [DE] GUANIDINDERIVATE
  [EN] GUANIDINE DERIVATIVES
  [FR] DERIVES DE GUANIDINE

  摘要：

  通用式（I）的胍基衍生物以及其水合物或溶剂化物，作为神经肽FF受体拮抗剂，用于治疗疼痛和过敏症，酒精、精神药物和尼古丁依赖的戒断症状，以及预防或消除这些依赖，调节胰岛素释放、摄食、记忆功能、血压、电解质和能量平衡，以及治疗尿失禁。

  公开号：

  WO2005023781A1

文献信息

• Inorganic salts of biguanide – Searching for new materials for second harmonic generation
  作者：Irena Matulková、Ivan Němec、Ivana Císařová、Petr Němec、Zdeněk Mička

  DOI：10.1016/j.molstruc.2007.11.015

  日期：2008.8

  Five inorganic salts of biguanide with carbonic, nitric, phosphoric and phosphorous acids were prepared and X-ray structural analysis has been performed for three novel compounds. Biguanidium(1+) phosphite trihydrate crystallizes in the triclinic space group P (1) over bar, 7.1470(1) angstrom, b = 9.6530(2) angstrom, c = 11.3140(2) angstrom, alpha = 70.094(1)degrees, beta = 75.688(1)degrees, gamma = 86.099(1)degrees, V = 713.71(2) angstrom(3), Z = 2, R = 0.0350 for 3031 observed reflections. The crystal structure is based on a network of phosphite anions and water molecules.Biguanidium(1+) cations form pairs through two intermolecular hydrogen bonds of the N-H center dot center dot center dot N type and fill the network with anions and water molecules.Biguanidium(2+) phosphite monohydrate crystallizes in the triclinic space group P (1) over bar, a = 6.9690(2) angstrom, b = 7.3500(3) angstrom, c = 8.1730(3) angstrom, alpha = 82.518(2)degrees, beta = 83.015(2)degrees, gamma = 82.811(2)degrees, V = 409.44(3) angstrom(3), Z = 2, R = 0.0308 for 1779 observed reflections. The structure is formed of a network of alternating biguanidium(2+) cations, phosphite anions and pairs of water molecules interconnected by a system of intermolecular hydrogen bonds. Biguanidium(2+) hydrogen phosphate monohydrate crystallizes in the triclinic space group P (1) over bar, a = 7.0630(2) angstrom, b = 7.8740(3) angstrom, c = 8.1120(3) angstrom, alpha = 102.706(2)degrees, beta = 104.976(2)degrees, gamma = 92.632(3)degrees, V = 422.61(3) angstrom(3), Z = 2, R = 0.0337 for 1827 observed reflections. The crystal structure is formed by pairs of anions that are mutually connected in chains through two water molecules. These chains are interconnected by biguanidium(2+) cations to form a three-dimensional network. TheFTIR and FT Raman spectra of all five compounds were recorded, calculated (HF, B3LYP and MP2 methods) and discussed.Quantitative measurements of second harmonic generation of powdered biguanidium(2+) nitrate and novel biguanidium(2+) carbonate monohydrate at 800 nm were performed and a relative efficiency (compared to KDP) of 87% and 20%, was observed, respectively. (C) 2007 Elsevier B.V. All rights reserved.
• [DE] GUANIDINDERIVATE<br/>[EN] GUANIDINE DERIVATIVES<br/>[FR] DERIVES DE GUANIDINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2005023781A1

  公开（公告）日：2005-03-17

  Guanidinderivate der allgemeinen Formel (I) sowie Hydrate oder Solvate davon, als Neuropeptid FF Rezeptor-Antagonisten zur Behandlung von Schmerz und Hyperalgesie, von Entzugserscheinungen bei Alkohol-, Psychopharmaka- und Nicotinabhängigkeit und zur Verhinderung oder Aufhebung dieser Abhängigkeiten, zur Regulierung der Insulin-Freisetzung, der Nahrungsaufnahme, von Gedächtnisfunktionen, des Blutdrucks, des Elektrolyt- und Energiehaushaltes, und zur Behandlung von Harninkontinenz.

  通用式（I）的胍基衍生物以及其水合物或溶剂化物，作为神经肽FF受体拮抗剂，用于治疗疼痛和过敏症，酒精、精神药物和尼古丁依赖的戒断症状，以及预防或消除这些依赖，调节胰岛素释放、摄食、记忆功能、血压、电解质和能量平衡，以及治疗尿失禁。