chroman-3,6-dicarboxylic acid 6-methyl ester | 1093961-45-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: chroman-3,6-dicarboxylic acid 6-methyl ester
• 英文别名: 6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
• CAS: 1093961-45-5
• 化学式: C₁₂H₁₂O₅
• 分子量: 236.224
• InChiKey: IQZACDIIZDIHRD-UHFFFAOYSA-N

物化性质

• 沸点：
  441.9±45.0 °C(Predicted)
• 密度：
  1.331±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  chroman-3,6-dicarboxylic acid 6-methyl ester 在 叠氮磷酸二苯酯 、 羟胺 、 三乙胺 、 potassium hydroxide 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 、 叔丁醇 为溶剂， 反应 16.0h， 生成 3-(5-pyridin-3-yl-pyrimidin-2-ylamino)-chroman-6-carboxylic acid hydroxyamide
  参考文献：
  名称：

  NOVEL N-HYDROXY-BENZAMIDS FOR THE TREATMENT OF CANCER

  摘要：

  本发明提供了式（I）的化合物或其药学上可接受的盐、酯或立体异构体，其中R1至R3和X具有本文中给出的含义。本发明还涉及制备所述化合物的方法和所述化合物的用途，特别是它们作为药物的用途，更具体地说是它们作为治疗癌症的药物的用途。

  公开号：

  US20120065204A1
• 作为产物：
  描述：

  2H-chromene-3,6-dicarboxylic acid 6-methyl ester 在 palladium(II) hydroxide 氢气 作用下， 以 甲醇 为溶剂， 80.0 ℃ 、275.8 kPa 条件下， 反应 48.0h， 以85%的产率得到chroman-3,6-dicarboxylic acid 6-methyl ester
  参考文献：
  名称：

  [EN] NOVEL N-HYDROXY-BENZAMIDES FOR THE TREATMENT OF CANCER
  [FR] NOUVEAUX N-HYDROXY-BENZAMIDES DESTINÉS AU TRAITEMENT DU CANCER

  摘要：

  本发明提供了式（I）的化合物或其药用可接受的盐、酯或立体异构体，其中R1至R3和X具有本文中给出的含义。本发明还涉及制备所述化合物的方法和所述化合物的用途，特别是它们作为药物的用途，更具体地说是它们作为治疗癌症的药物的用途。

  公开号：

  WO2012031993A1

文献信息

• [EN] NOVEL N-HYDROXY-BENZAMIDES FOR THE TREATMENT OF CANCER<br/>[FR] NOUVEAUX N-HYDROXY-BENZAMIDES DESTINÉS AU TRAITEMENT DU CANCER
  申请人：HOFFMANN LA ROCHE

  公开号：WO2012031993A1

  公开（公告）日：2012-03-15

  The present invention provides a compound of formula (I) or a pharmaceutically acceptable salt, ester or stereoisomer thereof, wherein R1 to R3 and X have the significances given herein. The present invention is also directed to processes for making said compounds and uses of said compounds, in particular their use as medicaments, more particularly their use as medicaments in the treatment of cancer.

  本发明提供了式（I）的化合物或其药用可接受的盐、酯或立体异构体，其中R1至R3和X具有本文中给出的含义。本发明还涉及制备所述化合物的方法和所述化合物的用途，特别是它们作为药物的用途，更具体地说是它们作为治疗癌症的药物的用途。
• BENZIMIDAZOLES AND ANALOGS AS RHO KINASE INHIBITORS
  申请人：Feng Yangbo

  公开号：US20110052562A1

  公开（公告）日：2011-03-03

  Compounds useful as Rho kinase inhibitors according to formula IA or IB: wherein A, B, D, E, R 1 , R 2 and Ar 1 are as defined herein, and any tautomer, salt, stereoisomer, hydrate, solvent, or prodrug thereof, pharmaceutical compositions, methods of treatment, and synthetic methods are provided.

  提供公式IA或IB所示的有用的Rho激酶抑制剂化合物：其中A、B、D、E、R1、R2和Ar1的定义如本文所述，并提供任何互变异构体、盐、立体异构体、水合物、溶剂或前药，以及制药组合物、治疗方法和合成方法。
• N-hydroxy-benzamids for the treatment of cancer
  申请人：Guo Lei

  公开号：US08716285B2

  公开（公告）日：2014-05-06

  The present invention provides a compound of formula (I) or a pharmaceutically acceptable salt, ester or stereoisomer thereof, wherein R1 to R3 and X have the significances given herein. The present invention is also directed to processes for making said compounds and uses of said compounds, in particular their use as medicaments, more particularly their use as medicaments in the treatment of cancer.

  本发明提供了化合物(I)的公式或其药学上可接受的盐、酯或立体异构体，其中R1至R3和X具有此处给出的含义。本发明还涉及制备所述化合物的过程以及所述化合物的用途，特别是作为药物的用途，更特别地作为治疗癌症的药物的用途。
• The development of benzimidazoles as selective rho kinase inhibitors
  作者：E. Hampton Sessions、Michael Smolinski、Bo Wang、Bozena Frackowiak、Sarwat Chowdhury、Yan Yin、Yen Ting Chen、Claudia Ruiz、Li Lin、Jennifer Pocas、Thomas Schröter、Michael D. Cameron、Philip LoGrasso、Yangbo Feng、Thomas D. Bannister

  DOI：10.1016/j.bmcl.2010.01.124

  日期：2010.3

  Rho Kinase (ROCK) is a serine/threonine kinase whose inhibition could prove beneficial in numerous therapeutic areas. We have developed a promising class of ATP-competitive inhibitors based upon a benzimidazole scaffold, which show excellent potency toward ROCK (IC50 < 10 nM). This report details the optimization of selectivity for ROCK over other related kinases such as Protein kinase A (PKA). (C) 2010 Elsevier Ltd. All rights reserved.
• Chroman-3-amides as potent Rho kinase inhibitors
  作者：Yen Ting Chen、Thomas D. Bannister、Amiee Weiser、Evelyn Griffin、Li Lin、Claudia Ruiz、Michael D. Cameron、Stephan Schürer、Derek Duckett、Thomas Schröter、Philip LoGrasso、Yangbo Feng

  DOI：10.1016/j.bmcl.2008.10.080

  日期：2008.12

  Inhibition of Rho kinase (ROCK) is an attractive strategy for the treatment of diseases such as hypertension, glaucoma, and cancer. Here we report chroman-3-amides as highly potent ROCK inhibitors with sufficient kinase selectivity, excellent cell activity, good microsomal stability, and desirable pharmacokinetic properties for study as potential therapeutic agents. (C) 2008 Elsevier Ltd. All rights reserved.