噻唑并[5,4-d]嘧啶-7(4H)-酮 | 5021-50-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 1,3-噻唑并[5,4-d]嘧啶
• 中文名称: 噻唑并[5,4-d]嘧啶-7(4H)-酮
• 中文别名: 噻唑并[5,4-D]嘧啶-7-醇
• 英文名称: 6H-thiazolo[5,4-d]pyrimidin-7-one
• 英文别名: 7-Hydroxy-thiazolo<4.5-d>pyrimidin；Thiazolo<4.5-d>pyrimidin-7-ol；Thiazolo[5,4-d]pyrimidin-7-ol；6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
• CAS: 5021-50-1
• 化学式: C₅H₃N₃OS
• 分子量: 153.164
• InChiKey: LCCSENBGKDLDAP-UHFFFAOYSA-N

物化性质

• 熔点：
  >300 °C
• 沸点：
  447.8±18.0 °C(Predicted)
• 密度：
  1.87±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  82.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  噻唑并[5,4-d]嘧啶-7(4H)-酮 在 三乙胺 、 三氯氧磷 作用下， 生成
  参考文献：
  名称：

  Stimulation of cortical bone formation with thienopyrimidine based inhibitors of Notum Pectinacetylesterase

  摘要：

  A group of small molecule thienopyrimidine inhibitors of Notum Pectinacetylesterase are described. We explored both 2-((5,6-thieno[2,3-d]pyrimidin-4-yl)thio)acetic acids and 2-((6,7-thieno[3,2-d]pyrimidin-4-yl)thio)acetic acids. In both series, highly potent, orally active Notum Pectinacetylesterase inhibitors were identified. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.02.021
• 作为产物：
  描述：

  [1,3]噻唑并[5,4-D]嘧啶-7-胺 在 硫酸 、 sodium nitrite 作用下， 生成 噻唑并[5,4-d]嘧啶-7(4H)-酮
  参考文献：
  名称：

  Studies on Condensed Pyrimidine Systems. XVI. Purines and Thiazolo[5,4-d]pyrimidines from 4-Amino-5-formamido-6-mercaptopyrimidines

  摘要：

  DOI：

  10.1021/ja01593a062

文献信息

• Azole Series. I. Reaction of 2-(Acylamino)thioacetamides, leading to 5-Aminothiazoles and to Thiazolo[5, 4-d]pyrimidines.
  作者：Minoru Sekiya、Yoshiro Osaki

  DOI：10.1248/cpb.13.1319

  日期：——

  Formation of 5-acetamido-substituted thiazoles was found to be readily effective on heating 2-(acylamino)thioacetamides with acetic anhydride. In additon, preparation of some starting 2-(acylamino)thioacetamides is described and 5-acetamidothiazole-4-carboxamides obtained by the thiazole formation reaction were led to some thiazolo[5, 4-d]pyrimidines.

  研究发现，用乙酸酐加热 2-（酰氨基）硫代乙酰胺很容易生成 5-乙酰胺基取代的噻唑。此外，还介绍了一些 2-（酰氨基）硫代乙酰胺起始物的制备方法，并通过噻唑形成反应获得了 5-乙酰胺基噻唑-4-甲酰胺，从而得到了一些噻唑并[5, 4-d]嘧啶。
• Andersen, Knud Erik; Hammad, Mahmoud; Hilmy, Khalid M. H., Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1987, vol. 41, # 10, p. 708 - 711
  作者：Andersen, Knud Erik、Hammad, Mahmoud、Hilmy, Khalid M. H.、Pedersen, Erik B.

  DOI：——

  日期：——
• ANDERSEN, KNUD ERIK;HAMMAD, MAHMOUD;HILMY, KHALID M. H.;PEDERSEN, ERIK B., ACTA CHEM. SCAND., 41,(1987) N 10, 708-711
  作者：ANDERSEN, KNUD ERIK、HAMMAD, MAHMOUD、HILMY, KHALID M. H.、PEDERSEN, ERIK B.

  DOI：——

  日期：——
• Studies on Condensed Pyrimidine Systems. XVI. Purines and Thiazolo[5,4-d]pyrimidines from 4-Amino-5-formamido-6-mercaptopyrimidines
  作者：Gertrude B. Elion、William H. Lange、George H. Hitchings

  DOI：10.1021/ja01593a062

  日期：1956.6
• Stimulation of cortical bone formation with thienopyrimidine based inhibitors of Notum Pectinacetylesterase
  作者：James E. Tarver、Praveen K. Pabba、Joseph Barbosa、Qiang Han、Michael W. Gardyan、Robert Brommage、Andrea Y. Thompson、James M. Schmidt、Alan G.E. Wilson、Wei He、Victoria K. Lombardo、Kenneth G. Carson

  DOI：10.1016/j.bmcl.2016.02.021

  日期：2016.3

  A group of small molecule thienopyrimidine inhibitors of Notum Pectinacetylesterase are described. We explored both 2-((5,6-thieno[2,3-d]pyrimidin-4-yl)thio)acetic acids and 2-((6,7-thieno[3,2-d]pyrimidin-4-yl)thio)acetic acids. In both series, highly potent, orally active Notum Pectinacetylesterase inhibitors were identified. (C) 2016 Elsevier Ltd. All rights reserved.