3-甲基氨基-3-苯丙酸 | 76497-43-3

• 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: 3-甲基氨基-3-苯丙酸
• 中文别名: 3-(甲基氨基)-3-苯丙酸
• 英文名称: (R,S)-N-methyl-β-phenyl-β-alanine
• 英文别名: (R,S)-3-N-methylamino-3-phenylpropionic acid；3-(methylamino)-3-(phenyl)propanoic acid；N-methyl-3-amino-3-phenylpropionic acid；(+/-)-3-methylamino-3-phenyl-propionic acid；β-Methylamino-β-phenyl-propionsaeure；(+/-)-3-Methylamino-3-phenyl-propionsaeure；β-Methylamino-hydrozimtsaeure；3-(methylazaniumyl)-3-phenylpropanoate
• CAS: 76497-43-3
• 化学式: C₁₀H₁₃NO₂
• mdl: MFCD02653323
• 分子量: 179.219
• InChiKey: ZENXBHNUVVFNRD-UHFFFAOYSA-N

物化性质

• 熔点：
  168.5-169 °C
• 沸点：
  144-145 °C(Press: 16 Torr)
• 密度：
  1.123±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2922499990

反应信息

• 作为反应物：
  描述：

  3-甲基氨基-3-苯丙酸 在 盐酸 作用下， 生成 (S)-3-methylamino-3-phenyl-propionic acid
  参考文献：
  名称：

  Graf; Boeddeker, Justus Liebigs Annalen der Chemie, 1958, vol. 613, p. 111,115

  摘要：

  DOI：
• 作为产物：
  描述：

  (+/-)-3-methylamino-3-phenyl-propionic acid ethyl ester 在 水 作用下， 生成 3-甲基氨基-3-苯丙酸
  参考文献：
  名称：

  Vegetation dynamics in central european forest ecosystems (near-natural as well as managed) after storm events

  摘要：

  All over the world forests and woodlands are damaged or reset to initial stages by fire, insect outbreaks or storms. In Central Europe storm events are the most important natural disturbances affecting stand structures of both natural and managed forests and yet only a few studies exist on long-term forest development following the destruction of the tree layer by a storm. This paper presents a permanent plot study established in 1988 in the Bavarian Forest National Park (SE Germany) on areas, where the tree layer had been destructed by a storm on August 1, 1983. The records concerning (1) floristic composition (spermatophytes, pteridophytes, bryophytes, lichens) and cover degree, (2) location and shape of each tree higher than I meter (height, diameter at breast height) including position of fallen trees and (3) number of seedlings and saplings were taken in 1988, 1993 and 1998. Two windfall areas, situated next to each other in the same broad and flat valley bottom on wet soils under local cold climate conditions (potential as well as recent vegetation: Calamagrostio villosae-Piceetum bazzanietosum) were analyzed, one of them with completely free development after the storm event ("untouched"), the other with dead wood cleared off after the event, but thereafter with free development ("cleared"). The vegetation analysis separated two major trends in vegetation dynamics: (1) On the cleared plots with intensive soil-surface disturbance (removal of the damaged wood) the species composition changed towards pioneer herb vegetation (Rubus sp.), and pioneer forest species (here: birch, Betula pendula and/or B. pubescens) established. Subsequently, vegetation dynamics leading towards clusters of forest ground-layer species composition took place. (2) In untouched stands, where soil-surface disturbances were restricted to pit-and-mound-system created by uprooted trees, the patchiness of forest vegetation increased and a regeneration of mainly terminal tree species (here: Norway spruce, Picea abies) started. Stand development for the next 100 years was simulated using the model FORSKA-M. The model is individual-based and includes competition for light, soil water, and nutrients. The simulations suggest that floristic structures of cleared and untouched plots, respectively, will remain different for several decades, but within one century, the floristic structure becomes rather similar. Major processes in forest ecosystems which can be used to improve forest management and nature conservation practices have been identified based on the results of the case study.

  DOI：

  10.1007/bf02803188

文献信息

• Discovery of an Orally Active Non-Peptide Fibrinogen Receptor Antagonist Based on the Hydantoin Scaffold
  作者：Hans Ulrich Stilz、Wolfgang Guba、Bernd Jablonka、Melitta Just、Otmar Klingler、Wolfgang König、Volkmar Wehner、Gerhard Zoller

  DOI：10.1021/jm001068s

  日期：2001.4.1

  Antagonists of the platelet fibrinogen receptor (GP IIb/IIIa receptor) are expected to be a promising new class of antithrombotic agents. The binding of fibrinogen to the fibrinogen receptor depends on an Arg-Gly-Asp-Ser (RGDS) tetrapeptide recognition motif. Structural modifications of the RGDS lead have led to the discovery of a non-peptide RGD mimetic GP IIb/IIIa antagonist 44 (S 1197). Compound

  血小板纤维蛋白原受体（GP IIb / IIIa受体）的拮抗剂有望成为一种有前途的新型抗血栓药。纤维蛋白原与纤维蛋白原受体的结合取决于Arg-Gly-Asp-Ser（RGDS）四肽识别基序。RGDS导联的结构修饰导致发现了非肽RGD模拟GP IIb / IIIa拮抗剂44（S 1197）。化合物44以剂量依赖和可逆的方式抑制人和狗的血小板聚集以及125I-纤维蛋白原与ADP激活的人凝胶过滤的血小板和分离的GP IIb / IIIa的结合，K（i）的K（i）值为9 nM和0.17 nM ， 分别。使用QXP进行药效团映射的程序以及应用GRID / GOLPE方法进行的3D-QSAR分析产生了稳定的，相当可预测的模型，并揭示了对绑定非常重要的结构特征。在乙内酰脲核和C-末端的疏水取代均增加了对血纤蛋白原受体的亲和力。结晶乙酯前药48（HMR 1794）是一种口服活性抗血栓药，是治疗人类血栓性疾病的有前途的候选药物。
• Cyclic diones
  申请人：May & Baker Limited

  公开号：US05114461A1

  公开（公告）日：1992-05-19

  A 2-benzoylcyclic-1,3-dione derivative of the formula: ##STR1## wherein X represents methylene, oxygen, sulphur or --NR.sup.4 --, Y represents --C(R.sup.5) (R.sup.6)-- or oxygen, R.sup.1 represents hydrogen or alkyl optionally substituted by halogen or represents cycloalkyl, R.sup.2 represents hydrogen or R.sup.7 or R.sup.1 and R.sup.2 together represent alkylene, R.sup.3 represents halogen, hydroxy, carboxy, nitro, cyano or amino or carbamoyl (which may be substituted by one or two alkyl groups), alkoxycarbonyl, alkanoyl, or alkanoylamino, R, RO, RS, RSO or RSO.sub.2 in which R represents alkyl optionally substituted by halogen, R.sup.4 represents hydrogen or alkyl or alkoxycarbonyl, R.sup.5 represents hydrogen or alkyl or alkoxycarbonyl, R.sup.6 represents hydrogen or alkyl, R.sup.7 represents alkyl which may be substituted by halogen or alkylthio or by a group (R.sup.8).sub.n -phenyl-S-, or represents cycloalkyl or tetrahydrothiapyran-3-yl or represents a group (R.sup.8).sub.n -phenyl- in which R.sup.8 represents a halogen, hydroxy, carboxy, nitro or cyano, or amino or carbamoyl (which may be substituted by one or two alkyl groups), alkoxycarbonyl or alkanoyl or alkanoylamino or R, RO, RS, RSO or RSO.sub.2 in which R represents alkyl which is optionally substituted by halogen, m is zero or 1 to 5 and n is zero or 1 to 5, provided that when X represents methylene, and Y represents --C(R.sup.5) (R.sup.6)--then R.sup.1 and R.sup.2 do nmot simultaneously represent hydrogen or alkyl and salts thereof are useful as herbicides.

  公式为##STR1##的2-苯甲酰环-1,3-二酮衍生物，其中X代表亚甲基、氧、硫或--NR.sup.4 --，Y代表--C(R.sup.5) (R.sup.6)--或氧，R.sup.1代表氢或烷基，可以选择地被卤素取代，或代表环烷基，R.sup.2代表氢或R.sup.7，或R.sup.1和R.sup.2一起代表烷基，R.sup.3代表卤素、羟基、羧基、硝基、氰基或氨基或羰基（可能被一个或两个烷基取代），烷氧羰基、烷酰基或烷酰氨基，R、RO、RS、RSO或RSO.sub.2中的R代表烷基，可以选择地被卤素取代，R.sup.4代表氢或烷基或烷氧羰基，R.sup.5代表氢或烷基或烷氧羰基，R.sup.6代表氢或烷基，R.sup.7代表烷基，可以被卤素或烷硫基取代，或者由一个基团（R.sup.8).sub.n -苯基-S-取代，或代表环烷基或四氢噻吩-3-基，或代表一个基团（R.sup.8).sub.n -苯基-其中R.sup.8代表卤素、羟基、羧基、硝基或氰基，或氨基或羰基（可能被一个或两个烷基取代），烷氧羰基或烷酰基或烷酰氨基或R、RO、RS、RSO或RSO.sub.2中的R代表烷基，可以选择地被卤素取代，m为零或1至5，n为零或1至5，但当X代表亚甲基，Y代表--C(R.sup.5) (R.sup.6)--时，R.sup.1和R.sup.2不同时代表氢或烷基，其盐可用作除草剂。
• PYRIMIDINE COMPOUND
  申请人：Matsushima Yuji

  公开号：US20110053912A1

  公开（公告）日：2011-03-03

  A novel and excellent method for preventing and/or treating diseases related to a cannabinoid type 2 receptor, based on an agonistic action on a cannabinoid type 2 receptor. It was found that a hetero ring derivative mainly having two substituents, for example, a pyrimidine-5-carboxamide derivative having a substituent amino group at the 2-position, exhibits a potent agonistic action on a cannabinoid type 2 receptor, and can be an agent for preventing and/or treating diseases related to a cannabinoid type 2 receptor such as inflammatory diseases, pain, and the like.

  一种预防和/或治疗与大麻素2型受体相关疾病的新颖优秀方法，基于对大麻素2型受体的激动作用。发现一种异核环衍生物主要具有两个取代基，例如，在2-位置具有取代基氨基的嘧啶-5-羧酰胺衍生物，表现出对大麻素2型受体的强效激动作用，可以成为预防和/或治疗与大麻素2型受体相关疾病，如炎症性疾病、疼痛等的药物。
• [EN] NANOMATERIAL COMPOSITIONS, SYNTHESIS, AND ASSEMBLY<br/>[FR] COMPOSITIONS DE NANOMATÉRIAU, SYNTHÈSE ET ASSEMBLAGE
  申请人：RHODE ISLAND HOSPITAL

  公开号：WO2016081522A1

  公开（公告）日：2016-05-26

  Compositions or an assembly of a series of biomimetic compounds include chemical structures that mimic or structurally resemble a nucleic acid base pair. Complexes of nanotubes and agents are useful to deliver agents into the cells or bodily tissues of individuals for therapeutic and diagnostic purposes. Exemplary compounds include those of Formula (I), (III), (V) or (VII), or of Formula (II), (IV), (VI) or (VIII).

  一系列仿生化合物的组成或装配包括模拟或在结构上类似于核酸碱基对的化学结构。纳米管和试剂的复合物可用于将试剂输送到个体的细胞或身体组织中，用于治疗和诊断目的。示例化合物包括Formula (I)、(III)、(V)或(VII)的化合物，或Formula (II)、(IV)、(VI)或(VIII)的化合物。
• Novel piperidine derivatives as modulators of chemokine receptors
  申请人：——

  公开号：US20040266823A1

  公开（公告）日：2004-12-30

  Compounds of the invention, for example compounds of formula (I): compositions comprising them, processes for preparing them and their use in medical therapy (for example modulating CCR5 receptor activity in a warm blooded animal). 1

  本发明的化合物，例如公式（I）的化合物：包含它们的组合物，制备它们的过程以及它们在医疗治疗中的使用（例如在温血动物中调节CCR5受体活性）。