2-异氰酰基-3-甲基丁酸乙酯 | 13794-39-3

• 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: 2-异氰酰基-3-甲基丁酸乙酯
• 英文名称: N-carbonyl-valine ethyl ester
• 英文别名: α-Isocyanato-isovaleriansaeure-aethylester；N-Carbonyl-valin-aethylester；ethyl 2-isocyanato-3-methylbutyrate；Ethyl-2-isocyanato-3-methyl-butanoat；N-Carbonyl-DL-valinethylester；N-Carbonylvalin-ethylester；Ethyl 2-isocyanato-3-methylbutanoate
• CAS: 13794-39-3
• 化学式: C₈H₁₃NO₃
• mdl: MFCD00078478
• 分子量: 171.196
• InChiKey: LXPOIQVGVGYFJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  55.7
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2929109000

反应信息

• 作为反应物：
  描述：

  2-异氰酰基-3-甲基丁酸乙酯 在 盐酸 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 25.0h， 生成 [N-Allyl-N'-((S)-4-methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-hydrazino]-acetic acid ethyl ester
  参考文献：
  名称：

  Design and Synthesis of Potent and Selective Inhibitors of Integrin VLA-4

  摘要：

  The synthesis and identification of a novel series of inhibitors of integrin VLA-4 are described. Their in vitro activity and selectivity against closely related integrins are also presented. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00586-8
• 作为产物：
  描述：

  缬氨酸乙酯 在 重氮甲烷 、 二乙胺 作用下， 生成 2-异氰酰基-3-甲基丁酸乙酯
  参考文献：
  名称：

  重氮化物反应。I. N-苯硫基羰基（C 6 H 5 SCO-NH-R）的转化转化为异氰酸酯（OCNR）消除双分子反应

  摘要：

  重氮甲烷将N-（苯硫基-羰基）-氨基酸酯或酰胺转化为相应的N-羰基衍生物，类似地，其将N-（苯硫基-羰基）-丁基-1-胺转化为异氰酸丁酯。具有高介电常数的溶剂（例如硝基甲烷，乙醇）有利于这种转变。类似但N-取代的N-（苯氧基-羰基）-氨基酸酯没有被重氮甲烷改性。该新反应似乎是通过双分子消除（E 2）进行的，其中过渡态一方面非常迅速地导致异氰酸酯的形成，另一方面又导致了硫代茴香醚的形成。

  DOI：

  10.1002/hlca.19650480822

文献信息

• Methods of treating or ameliorating the symptoms of common cold or
  申请人：Eli Lilly and Company

  公开号：US05962473A1

  公开（公告）日：1999-10-05

  This invention provides methods for the treatment or amelioration of the symptoms of the common cold or allergic rhinitis which comprises administering to a mammal in need thereof a serotonin 5-HT.sub.1F agonist.

  这项发明提供了治疗或改善普通感冒或过敏性鼻炎症状的方法，包括向需要的哺乳动物施用一种5-羟色胺5-HT.sub.1F激动剂。
• Identification of human T2R receptors that respond to bitter compounds that elicit the bitter taste in compositions, and the use thereof in assays to identify compounds that inhibit (block) bitter taste in composition and use thereof
  申请人：Li Xiaodong

  公开号：US20090274632A1

  公开（公告）日：2009-11-05

  The present invention relates to the discovery that specific human taste receptors in the T2R taste receptor family respond to particular bitter compounds present in, e.g., coffee. Also, the invention relates to the discovery of specific compounds and compositions containing that function as bitter taste blockers and the use thereof as bitter taste blockers or flavor modulators in, e.g., coffee and coffee flavored foods, beverages and medicaments. Also, the present invention relates to the discovery of a compound that antagonizes numerous different human T2Rs and the use thereof in assays and as a bitter taste blocker in compositions for ingestion by humans and animals.

  本发明涉及发现T2R味觉受体家族中特定人类味觉受体对咖啡等中特定苦味化合物的反应。此外，本发明涉及发现特定化合物和含有该化合物的组合物作为苦味阻断剂的功能，以及将其用作苦味阻断剂或调味剂，例如在咖啡和咖啡味食品、饮料和药品中。此外，本发明涉及发现一种对抗多种不同人类T2R的化合物，并将其用于检测中以及作为人类和动物摄入的组合物中的苦味阻断剂。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• A CONVENIENT AND EFFICIENT SYNTHESIS OF NOVEL 1-ETHOXYCARBONYLMETHYL- 3-ETHYL-1,2,3,4-TETRAHYDRO-4-OXO-1,3,2-BENZODIAZAPHOSPHORIN-2-CARBOXAMIDE 2-OXIDES
  作者：Jun-Min Huang、Hui Chen、Ru-Yu Chen

  DOI：10.1081/scc-120003632

  日期：2002.1

  ABSTRACT Some novel 1-ethoxycarbonylmethyl-3-ethyl-1,2,3,4-tetrahydro-4-oxo-1,3,2-benzodiazaphosphorin-2-carboxamide 2-oxides containing α-amino acid ester or α-aminophosphonate groups have been designed incorporating the proximate carbonyl and phosphoryl groups into the benzoannulated phosphidiamide heterocycle and synthesized by a convenient one-pot procedure in good yields, in which the hydrochlorides

  摘要 一些新型的 1-ethoxycarbonylmethyl-3-ethyl-1,2,3,4-tetrahydro-4-oxo-1,3,2-benzodiazaphosphorin-2-carboxamide 2-oxides 含有 α-氨基酸酯或 α-氨基膦酸酯基团已设计将邻近的羰基和磷酰基结合到苯并环化的磷酰胺杂环中，并通过方便的一锅法以良好的收率合成，其中 α-氨基酸酯的盐酸盐或 α-氨基膦酸酯的氢溴酸盐与双（三氯甲基) 碳酸盐在四摩尔当量的三乙胺的帮助下得到相应的异氰酸酯，然后通过与含有 P-H 键的磷试剂加成形成产物。
• DENTAL COMPOSITE MATERIALS COMPRISING TRICYCLIC PLASTICIZERS
  申请人：VOCO GmbH

  公开号：US20130203884A1

  公开（公告）日：2013-08-08

  The present invention relates to dental polymerizable composite materials (curable dental compositions) comprising one or more plasticizers comprising a tricyclic structural element, to dental materials (polymers), obtainable by curing from the dental polymerizable composite materials comprising one or more plasticizers comprising a tricyclic structural element, to processes for producing a dental material and to dental curable composite materials for use in a therapeutic method in the production of a dental material.

  本发明涉及牙科可聚合复合材料（可固化的牙科组合物），包括一种或多种包含三环结构元素的增塑剂，以及通过从包含一种或多种包含三环结构元素的增塑剂的牙科可聚合复合材料固化获得的牙科材料（聚合物），用于制备牙科材料的工艺和用于治疗方法中的牙科可固化复合材料的生产。