2,6-dimethyl-terephthalic acid-1-ethyl ester | 116934-84-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,6-dimethyl-terephthalic acid-1-ethyl ester
• 英文别名: 2,6-Dimethyl-terephthalsaeure-1-aethylester；4-Ethoxycarbonyl-3,5-dimethylbenzoic acid
• CAS: 116934-84-0
• 化学式: C₁₂H₁₄O₄
• 分子量: 222.241
• InChiKey: IXYUMYUAUZRJJL-UHFFFAOYSA-N

物化性质

• 熔点：
  129-130 °C
• 沸点：
  349.9±30.0 °C(Predicted)
• 密度：
  1.176±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,6-二甲基-对二苯甲酸 在 氢氧化钾 、 氯化亚砜 作用下， 生成 2,6-dimethyl-terephthalic acid-1-ethyl ester
  参考文献：
  名称：

  Energy, transport and waste models

  摘要：

  The subgroup 'Energy, Transport and Waste Models' as part of the SETAC LCA Working Group on Data Availability and Data Quality is finishing its final report with recommendations and references on LCI data concerning energy, transport and waste. To achieve the objectives for each of the models for energy production, transportation and waste management the subgroup has supplied:A description of the technical function of LCA and the technical background of existing data, including the influence of using different energy carriers and technologies to reduce emissionsa data quality description with separate checklists, based on understanding the technology aspects of energy production, transport and waste treatment and LCA thinking. The checklists are meant to be suggestions for data 'providers' of how to improve available data and also the availability of relevant datareferences for available relevant dataguidelines for what to look for when selecting an appropriate data set.

  DOI：

  10.1007/bf02978730

文献信息

• Dehydroamino acids
  申请人：——

  公开号：US20020161237A1

  公开（公告）日：2002-10-31

  Compounds of formula 1 and 1-1, 1 wherein R 1 is hydrogen, hydroxy, amino or halogen, R 2 is hydrogen, hydroxy, or halogen and R 3 is hydrogen (Formula 1) or R 1 is hydrogen and R 2 and R 3 taken together with the ethenylene group connecting them form phenyl, pyrrole, pyrroline, oxopyrroline, pyrazole, triazole, or imidazole (Formula 1-1), A is 2 R 4 R 5 are hydrogen, methyl, ethyl or halogen except that R 4 r 5 cannot both be hydrogen; and 1) B is hydrogen, or lower alkyl; or 2) B is 3 where R 6 R 7 R 8 and R 9 are independently hydrogen, hydroxy, aminosulfonyl, halogen, lower alkoxy, cyano, amino, lower alkyl, lower alkyl amino, or nitro; or 3) B is 4 where R 10 is hydrogen, hydroxy, halogen, or lower alkyl and C is a five- or six- membered ring with 0 to 3 heteroatoms which heteroatoms are selected from nitrogen, oxygen, and sulfur, which ring may be unsubstituted or mono- or di- substituted with lower alkyl, cycloalkyl, amino, or substituted amino; 4) B is 5 where X and Y are independently methylene or nitrogen; or 5) B is 6 where at leat one of T, U, V, or W is nitrogen, and any of T, U, V or W which is carbon may be substituted with lower alkyl, lower alkyl amino, lower alkoxy, hydroxy, aminosulfonyl, halogen, cyano, amino, or nitro; or 6) B is 7 where Y is carbon or nitrogen; or 7) B is a five-membered aromatic ring with 1 to 3 heteratoms selected from nitrogen, oxygen, and sulfur which ring may be unsubstituted or mono- or di-substituted with lower alkyl, cycloalky, trifluoroloweralkyl, amino, halogen, substituted amino, or which ring may be fused with a 5 or 6 membered aromatic ring containing 0 to 3 heteroatoms which heteroatoms are selected from nitrogen, oxygen, and sulfur; and pharmaceutically acceptable salts thereof, and related prodrugs, pharmaceutical compositions and methods of treatment, which compounds are useful for treating psoriasis.

  式1和1-1的化合物， 其中R1是氢，羟基，氨基或卤素，R2是氢，羟基或卤素，R3是氢（式1）或R1是氢，R2和R3连同连接它们的乙烯基团形成苯基，吡咯，吡咯烯，氧代吡咯烯，吡唑，三唑或咪唑（式1-1），A是 R4R5是氢，甲基，乙基或卤素，但R4R5不能同时为氢；和 1）B是氢或低碳烷基；或 2）B是 R6R7R8和R9独立地是氢，羟基，氨基磺酰基，卤素，低烷氧基，氰基，氨基，低烷基，低烷基氨基或硝基； 或3）B是 R10是氢，羟基，卤素或低碳烷基，C是具有0到3个异原子的五元或六元环，这些异原子选自氮，氧和硫，该环可以未取代或单取代或双取代为低烷基，环烷基，氨基或取代氨基； 4）B是 X和Y独立地是亚甲基或氮；或 5）B是 至少T，U，V或W中的一个是氮，任何是碳的T，U，V或W可以被低烷基，低烷基氨基，低烷氧基，羟基，氨基磺酰基，卤素，氰基，氨基或硝基取代；或 6）B是 Y是碳或氮； 或 7）B是具有1到3个异原子的氮，氧和硫中选择的五元芳香环，该环可以未取代或单取代或双取代为低烷基，环烷基，三氟低烷基，氨基，卤素，取代氨基，或该环可以与含有0到3个异原子的五元或六元芳香环融合，这些异原子选自氮，氧和硫；及其药学上可接受的盐，相关的前药，药物组合物和治疗方法，这些化合物对治疗牛皮癣有用。
• Sakurai, Ikuo; Miyajima, Hisae; Akiyama, Katsuyoshi, Chemical and pharmaceutical bulletin, 1988, vol. 36, p. 2003 - 2011
  作者：Sakurai, Ikuo、Miyajima, Hisae、Akiyama, Katsuyoshi、Shimizu, Sakae、Yamamoto, Yuzuru

  DOI：——

  日期：——
• DEHYDROAMINO ACIDS
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP1261579A1

  公开（公告）日：2002-12-04
• US6515124B2
  申请人：——

  公开号：US6515124B2

  公开（公告）日：2003-02-04
• [EN] DEHYDROAMINO ACIDS<br/>[FR] DEHYDROAMINO-ACIDES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2001058853A1

  公开（公告）日：2001-08-16

  Compunds of formula (1 and 1-1), wherein R?1, R2, R3, R4, R5¿, A, B have the meanings given within.