3-(4-甲氧基羰基苯基)丙酸 | 151937-09-6

• 物质功能分类: 生物化工 - 生化试剂 - 胺、酸和盐
• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 中文名称: 3-(4-甲氧基羰基苯基)丙酸
• 英文名称: 3-(4-methoxycarbonylphenyl)propanoic acid
• 英文别名: 3-(4-(methoxycarbonyl)phenyl)propionic acid；4-(2-carboxy-ethyl)-benzoic acid methyl ester；methyl 4-(2-carboxyethyl)benzoate；3-[4-(Methoxycarbonyl)phenyl]propanoic acid
• CAS: 151937-09-6
• 化学式: C₁₁H₁₂O₄
• mdl: MFCD12406797
• 分子量: 208.214
• InChiKey: AEPLPTIERJSGES-UHFFFAOYSA-N

物化性质

• 沸点：
  360.5±25.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)
• 溶解度：
  甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090
• 危险性防范说明：
  P233,P260,P261,P264,P270,P271,P280,P301+P312,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P330,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放在室温、干燥且密封的环境中。

反应信息

• 作为反应物：
  描述：

  3-(4-甲氧基羰基苯基)丙酸 在 盐酸 、 氯化亚砜 作用下， 反应 3.0h， 生成 1-chloro-4-(4-carboethoxyphenyl)-2-butanoate
  参考文献：
  名称：

  Taylor, Edward C.; Young, Wendy B.; Chaudhari, Rajendra, Heterocycles, 1993, vol. 36, # 8, p. 1897 - 1908

  摘要：

  DOI：
• 作为产物：
  描述：

  3-(4-甲氧羰苯基)丙酸甲酯 在 甲醇 、 sodium hydroxide 、 水 、 盐酸 作用下， 以 乙醚 、 水 为溶剂， 反应 16.0h， 生成 3-(4-甲氧基羰基苯基)丙酸
  参考文献：
  名称：

  EP1593667

  摘要：

  公开号：

文献信息

• Comparison of diffusion coefficients for matched pairs of macrocyclic and linear molecules over a drug-like molecular weight range
  作者：Andrew R. Bogdan、Nichola L. Davies、Keith James

  DOI：10.1039/c1ob05996c

  日期：——

  The diffusion coefficients of a series of closely matched pairs of macrocyclic and linear molecules have been compared using NMR spectroscopy. The macrocyclic series was designed both to overlap with and extend beyond the molecular weight range typically employed for drug-like molecules. The linear molecules each represent a carbogenic fission of their macrocyclic counterparts, designed to minimize differences in functionality and physicochemical properties. Each series of molecules was prepared using copper catalyzed azide-alkyne cycloaddition (CuAAC) reactions conducted in a flow using a copper tube. The macrocyclic series exhibited consistently higher diffusion across the entire molecular weight range studied. The fold difference in diffusion coefficients between the macrocyclic and linear analogues appeared to be independent of either solvent viscosity or dielectric environment.

  通过核磁共振波谱法比较了一系列紧密匹配的大环和线性分子对的扩散系数。大环系列的设计既与通常用于类药物分子的分子量范围重叠，又有所扩展。每个线性分子代表了其相应大环分子的碳解裂变，旨在最小化功能和物理化学性质的差异。每个分子系列均采用铜催化的叠氮-炔环加成（CuAAC）反应，在流动体系中使用铜管进行制备。在整个研究分子量范围内，大环系列始终展现出更高的扩散性。大环和线性类似物之间扩散系数的倍数差异似乎与溶剂粘度或介电环境无关。
• A Biocompatible Alkene Hydrogenation Merges Organic Synthesis with Microbial Metabolism
  作者：Gopal Sirasani、Liuchuan Tong、Emily P. Balskus

  DOI：10.1002/anie.201403148

  日期：2014.7.21

  Organic chemists and metabolic engineers use orthogonal technologies to construct essential small molecules such as pharmaceuticals and commodity chemicals. While chemists have leveraged the unique capabilities of biological catalysts for small‐molecule production, metabolic engineers have not likewise integrated reactions from organic synthesis with the metabolism of living organisms. Reported herein

  有机化学家和代谢工程师使用正交技术构建必要的小分子，如药物和商品化学品。虽然化学家利用生物催化剂的独特能力生产小分子，但代谢工程师还没有将有机合成的反应与生物体的代谢相结合。本文报道了一种利用钯催化剂和由活微生物直接产生的氢气进行烯烃加氢的方法。这种生物相容性转化需要催化剂和微生物，并且可以在制备规模上使用，代表了一种结合有机化学和代谢工程的化学合成新策略。
• Synthesis and biological evaluation of N-{4-[5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-2-(2,2,2-trifluoroacetyl)pentyl]benzoyl}-l-glutamic acid as a potential inhibitor of GAR Tfase and the de novo purine biosynthetic pathway
  作者：Heng Cheng、Inkyu Hwang、Youhoon Chong、Ali Tavassoli、Michael E. Webb、Yan Zhang、Ian A. Wilson、Stephen J. Benkovic、Dale L. Boger

  DOI：10.1016/j.bmc.2004.11.049

  日期：2005.5

  The synthesis and evaluation of N-[4-[5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-2-(2,2,2-trifluoroacetyl)pe ntyl]benzoyl]-L-glutamic acid (2) as an inhibitor of glycinamide ribonucleotide transformylase (GAR Tfase) and aminoimidazole carboxamide ribonucleotide transformylase (AICAR Tfase) are reported. The inhibitor 2 was prepared in a convergent synthesis involving C-alkylation of methyl 4-(4

  N- [4- [5-（2,4-二氨基-6-氧代-1,6-二氢嘧啶-5-基）-2-（2,2,2-三氟乙酰基）戊基]苯甲酰基的合成和评价报道了作为甘氨酰胺核糖核苷酸转化酶（GAR Tfase）和氨基咪唑羧酰胺核糖核苷酸转化酶（AICAR Tfase）抑制剂的] -L-谷氨酸（2）。抑制剂2是通过收敛合成制备的，该合成包括将4-（4,4,4-三氟-3-二甲基肼基丁基）苯甲酸甲酯与1-氯-3-碘丙烷的C-烷基化，然后构建嘧啶酮环。发现化合物2是重组人GAR Tfase（K（i）= 0.50 microM）的有效抑制剂，而它对大肠杆菌GAR Tfase和重组人AICAR Tfase没有活性（K（i）> 100 microM）。 。化合物2表现出适度的特性
• NOVEL PYRAZINE AMIDE COMPOUNDS
  申请人：WIEDENMAYER Dieter

  公开号：US20150045326A1

  公开（公告）日：2015-02-12

  The present invention relates to compounds of formula 1 or pharmaceutically acceptable salt thereof, wherein R 1 , R 2 , R 3 , R 5 , R 4 , R 5 , R 6 and X − have the meanings as indicated in the specification, to their use as a medicament, to their use in the treatment of a disease selected from among respiratory diseases or complaints and allergic diseases of the airways, to pharmaceutical composition comprising at least one of said compound or a pharmaceutically acceptable salt thereof, as well as to medicament combinations containing one or more of said compounds or a pharmaceutically acceptable salt thereof.

  本发明涉及式1的化合物或其药用盐，其中R1、R2、R3、R4、R5、R6和X-的含义如规范中所示，以及它们作为药物的用途，用于治疗呼吸道疾病或疾病和过敏性呼吸道疾病中选择的疾病，包括至少一种所述化合物或其药用盐的药物组合的制药组合。
• [EN] NOVEL PYRAZINE AMIDE COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS PYRAZINE-AMIDES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2015018754A1

  公开（公告）日：2015-02-12

  The present invention relates to compounds of formula 1 or pharmaceutically acceptable salt thereof, wherein R1, R2, R3, R5, R6 and X- have one of the meanings as indicated in the specification, to their use as a medicament, to their use in the treatment of a disease selected from among respiratory diseases or complaints and allergic diseases of the airways, to pharmaceutical composition comprising at least one of said compound or a pharmaceutically acceptable salt thereof, as well as to medicament combinations containing one or more of said compounds or a pharmaceutically acceptable salt thereof.

  本发明涉及式1的化合物或其药用盐，其中R1、R2、R3、R5、R6和X-具有规范中指示的含义之一，其用作药物，用于治疗呼吸道疾病或疾病和过敏性疾病，包括至少一种所述化合物或其药用盐的药物组合的制药组合。