potassium N-octanoyl-DL-alaninate | 791855-00-0

• 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: potassium N-octanoyl-DL-alaninate
• 英文别名: potassium octanoyl-DL-alaninate；potassiun N-capryloyl-DL-alaninate；Potassium;2-(octanoylamino)propanoate
• CAS: 791855-00-0
• 化学式: C₁₁H₂₀NO₃*K
• 分子量: 253.383
• InChiKey: QZQLPEBGDHQUJS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.39
• 重原子数：
  16
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  69.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  potassium N-octanoyl-DL-alaninate 、 europium(III) chloride hexahydrate 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 生成 tris(N-octanoyl-DL-alaninato)europium(III) monohydrate
  参考文献：
  名称：

  Aggregation in methanol and formation of molecular glasses for europium(iii) N-acylaminocarboxylates: effects of alkyl chain length and head group

  摘要：

  制备了 N-酰基-DL-丙氨酸（酰基=乙酰基、丁酰基、己酰基、辛酰基、癸酰基、十二酰基和十四酰基）、N-辛酰基-DL-苯丙氨酸和 N-辛酰基-L-丝氨酸的铕(III)配合物，以了解烷基链长度和头基类型对形成玻璃态和溶液中聚集行为的影响。丙二酸酰基配合物有形成透明玻璃的趋势，而 Eu(la)3（la = DL-丙二酸酰基）则很容易结晶。在配体中的 C2（乙酰基）-C14（十四酰基）链中，C4-C8 链最有利于通过溶剂气化形成稳定的玻璃态。酰基链为 C6（己酰基）或更长的铕（III）配合物在玻璃态出现双层结构时，峰值低于 2θ = 5°。辛酰丝氨酸配合物很容易通过溶剂铸造法形成各向异性玻璃，而辛酰苯丙氨酸配合物则通过退火处理从透明玻璃转变为各向异性玻璃。玻璃形成的趋势与复合物在甲醇中的聚集行为有关，这种聚集行为是通过自扩散和发光特性检测到的。

  DOI：

  10.1039/b820169b

文献信息

• Formation of molecular glasses and the aggregation in solutions for lanthanum(iii), calcium(ii), and yttrium(iii) complexes of octanoyl-dl-alaninate
  作者：Gerile Naren、Rie Masuda、Masayasu Iida、Masafumi Harada、Hiromichi Kurosu、Toshiharu Suzuki、Takayoshi Kimura

  DOI：10.1039/b713768k

  日期：——

  of the self-aggregation of the metal complex in solution by an entanglement of the methylene chains with one another. SAXS showed the presence of two disordered bilayer structures with 2.2 nm and 4.5 nm periods in the glassy states. The structures of the molecular assemblies in the solid states and solutions were compared by SAXS and NMR studies. EXAFS studies confirmed the coordination numbers of

  制备了辛酰基丙氨酸金属（金属=钙（II），钇（III），镧（III）和锌（II））配合物，发现前三种金属配合物易于由甲醇和氯仿形成透明且稳定的分子玻璃解决方案。详细研究了由溶液形成玻璃的过程。中心金属离子对玻璃态形成的影响是显着的：镧和钙络合物取决于分离方法而呈玻璃态或结晶态，钇络合物倾向于呈非晶态，而锌络合物则呈非晶态。不假定其为纯净稳定的玻璃态。当这些配合物是通过溶剂浇铸法制备的一水合物时，钇配合物的玻璃化转变温度为50℃，镧和钙配合物的玻璃化转变温度为70-75℃，而对于半水合物，它们的玻璃化转变温度则升高10-30℃。通过在110℃下的退火处理获得。在玻璃化转变温度以上，从固体中除去了配位水。认为玻璃态是由于亚甲基链彼此缠结而使金属络合物在溶液中自聚集的结果。SAXS显示在玻璃态中存在两个无序的双层结构，周期为2.2 nm和4.5 nm。通过SAXS和NMR研究比较了固态和溶液中分子组装体的结构。
• Solid N-acylalanine or a salt thereof
  申请人：Tobita Kazuhiko

  公开号：US20060111258A1

  公开（公告）日：2006-05-25

  Solid N-acylalanines comprising one kind or two or more kinds of compounds, each containing an acyl group having a different number of carbon atoms, which is/are selected from the compounds represented by the formula (I): wherein R is a straight chain or branched chain, saturated or unsaturated acyl group having 8 to 22 carbon atoms, and M is a hydrogen atom, an alkali metal, an alkaline earth metal, ammonium, an organic amine or a basic amino acid, and salts thereof, are useful as ingredients for cleansing compositions. Such solid acylalanines and salts thereof are superior in solubility, and are free of moisture absorption or caking during preservation and agglomeration on dissolution in water. Powder or granular cleansing compositions containing such a solid N-acylalanine or salt thereof as a main component (main cleansing component) afford cleansing agents which exhibit extremely excellent properties, are free from caking during preservation and coagulation in practical use, are superior in the basic performance of cleansing agents (lather characteristics), are free of slimyness and friction during use, and are safe with less irritation.

  由一种或两种或更多种化合物组成的固态N-酰基丙氨酸，每种化合物都含有一个不同碳原子数的酰基，所述化合物的选择式表示为（I）：其中R是直链或支链、饱和或不饱和的8到22个碳原子的酰基，M是氢原子、碱金属、碱土金属、铵、有机胺或碱性氨基酸，以及其盐。这些固态酰基丙氨酸及其盐在清洁剂中作为成分非常有用。这些固态酰基丙氨酸及其盐具有出色的溶解性，在保存和溶解于水中时不吸湿或结块。含有这种固态N-酰基丙氨酸或其盐作为主要成分（主要清洁成分）的粉末或颗粒状清洁剂具有极佳的清洁性能，保存时不结块，在实际使用中不会凝结，具有出色的清洁性能（泡沫特性），使用时不会粘滑或有摩擦，并且安全性高，刺激性小。
• Aggregation in methanol and formation of molecular glasses for europium(iii) N-acylaminocarboxylates: effects of alkyl chain length and head group
  作者：Gerile Naren、Ami Yasuda、Masayasu Iida、Masafumi Harada、Toshiharu Suzuki、Masako Kato

  DOI：10.1039/b820169b

  日期：——

  Europium(III) complexes of N-acyl-DL-alaninates (acyl = acetyl, butanoyl, hexanoyl, octanoyl, decanoyl, dodecanoyl and tetradecanoyl), N-octanoyl-DL-phenylalaninate, and N-octanoyl-L-serinate were prepared to understand the effects of alkyl chain length and the type of head group on the formation of glassy states and on the aggregation behaviour in solutions. The acylalaninate complexes had a tendency to form a transparent glass, whereas Eu(ala)3 (ala = DL-alaninate) was easily crystallized. Of the C2(acetyl)–C14(tetradecanoyl) chains in the ligands, the C4–C8 chains were the most favourable to assume a stable glassy state by solvent vaporization. The europium(III) complexes having an acyl chain of C6 (hexanoyl) or longer exhibited a peak below 2θ = 5° due to the presence of a bilayer structure in the glassy state. The octanoylserinate complex easily formed an anisotropic glass by a solvent-cast method, while the octanoylphenylalaninate complex transformed from a transparent glass to an anisotropic glass by an annealing treatment. The trend of glass formation was related with the aggregation behaviour of the complexes in methanol detected by self-diffusion and luminescence properties.

  制备了 N-酰基-DL-丙氨酸（酰基=乙酰基、丁酰基、己酰基、辛酰基、癸酰基、十二酰基和十四酰基）、N-辛酰基-DL-苯丙氨酸和 N-辛酰基-L-丝氨酸的铕(III)配合物，以了解烷基链长度和头基类型对形成玻璃态和溶液中聚集行为的影响。丙二酸酰基配合物有形成透明玻璃的趋势，而 Eu(la)3（la = DL-丙二酸酰基）则很容易结晶。在配体中的 C2（乙酰基）-C14（十四酰基）链中，C4-C8 链最有利于通过溶剂气化形成稳定的玻璃态。酰基链为 C6（己酰基）或更长的铕（III）配合物在玻璃态出现双层结构时，峰值低于 2θ = 5°。辛酰丝氨酸配合物很容易通过溶剂铸造法形成各向异性玻璃，而辛酰苯丙氨酸配合物则通过退火处理从透明玻璃转变为各向异性玻璃。玻璃形成的趋势与复合物在甲醇中的聚集行为有关，这种聚集行为是通过自扩散和发光特性检测到的。