2,3-diisopropoxy-4-hydroxy-4-methyl-2-cyclobuten-1-one | 114094-61-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,3-diisopropoxy-4-hydroxy-4-methyl-2-cyclobuten-1-one
• 英文别名: 2,3-bis(1-methylethoxy)-4-hydroxy-4-methylcyclobut-2-en-1-one；4-hydroxy-2,3-diisopropoxy-4-methylcyclobut-2-en-1-one；3,4-diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one；2,3-Diisopropoxy-4-hydroxy-4-methylcyclobut-2-en-1-one；4-hydroxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
• CAS: 114094-61-0
• 化学式: C₁₁H₁₈O₄
• 分子量: 214.262
• InChiKey: IMNVGVQVPSAMOP-UHFFFAOYSA-N

物化性质

• 沸点：
  366.8±42.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,3-diisopropoxy-4-hydroxy-4-methyl-2-cyclobuten-1-one 在 盐酸 、 4-二甲氨基吡啶 作用下， 以 四氢呋喃 、 乙醚 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 15.5h， 生成 3,4-dimethylcyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  An improved method for the synthesis of substituted cyclobutenediones

  摘要：

  DOI：

  10.1021/jo00246a017
• 作为产物：
  描述：

  3,4-二异丙氧基-3-环丁烯-1,2-二酮 、 甲基锂 以 四氢呋喃 为溶剂， 反应 0.5h， 以50%的产率得到2,3-diisopropoxy-4-hydroxy-4-methyl-2-cyclobuten-1-one
  参考文献：
  名称：

  方酸衍生物的无水质子电导率。

  摘要：

  在本文中，我们介绍了方酸衍生物作为无水质子导体。我们报告了四种方酸衍生物的合成，表征和质子电导率。一种衍生物的无水质子电导率在110摄氏度下为2.3 x 10（-3）S cm（-1），与熔融的1H-1,2,3-三唑或1H-咪唑的电导率相当。

  DOI：

  10.1039/c2cc31283b

文献信息

• Sensitizing agents for use in boron neutron capture therapy
  申请人：——

  公开号：US05405598A1

  公开（公告）日：1995-04-11

  Compounds of formula I and II ##STR1## in which B contains a carboranyl group and one of R.sub.3 and R.sub.4 is a carboranyl group or a boronic acid or ester are useful sensitizing agents for boron neutron capture therapy.

  式子I和II的化合物##STR1##其中B含有一个羧硼烷基团，而R.sub.3和R.sub.4中的一个是羧硼烷基团或硼酸或酯，它们是硼中子俘获治疗的有用敏化剂。
• Antibiotic C-3 cyclobutenedione substituted (1-carba)cephalosporin
  申请人：Bristol-Myers Squibb Co.

  公开号：US05106842A1

  公开（公告）日：1992-04-21

  A compound of formula I ##STR1## wherein X is sulfur or CH.sub.2 ; R.sup.1 is hydrogen, hydroxy, amino, C.sub.1-6 alkyl, C.sub.2-6 alkenyl, C.sub.2-6 alkynyl, phenyl optionally substituted with one to three C.sub.1-6 alkyl, C.sub.1-6 alkyloxy or hydroxy, C.sub.1-6 alkylthio, phenylthio optionally substituted with one to three C.sub.1-6 alkyl or C.sub.1-6 alkyloxy on the phenyl ring, phenylmethyloxy optionally substituted with one to three C.sub.1-6 alkyl or C.sub.1-6 alkyloxy on the phenyl ring, 1-morpholino, C.sub.1-6 alkyloxy, C.sub.2-6 alkenylmethyloxy, C.sub.3-6 alkynylmethyloxy, C.sub.1-6 alkylamino, C.sub.1-6 dialkylamino or a radical selected from the group consisting of ##STR2## in which n is 0 to 3, R.sup.5 is C.sub.1-6 alkyl or hydrogen, and R.sup.3 and R.sup.4 are independently C.sub.1-6 alkyl; R.sup.2 is hydrogen, a conventional amino protecting group or an acyl group; R.sup.0 is hydrogen or a conventional carboxy protecting group, or --CO.sub.2 R.sup.0 taken together forms a physiologically hydrolyzable ester; or pharmaceutically acceptable salts or solvates thereof.

  化合物的化学式为I ##STR1## 其中X是硫或CH.sub.2; R.sup.1是氢，羟基，氨基，C.sub.1-6烷基，C.sub.2-6烯基，C.sub.2-6炔基，苯基，该苯基可选地被1-3个C.sub.1-6烷基，C.sub.1-6烷氧基或羟基，C.sub.1-6烷基硫基，苯基硫基取代，该苯环上的1-3个C.sub.1-6烷基或C.sub.1-6烷氧基，苯基甲氧基，该苯环上的1-3个C.sub.1-6烷基或C.sub.1-6烷氧基，1-吗啉基，C.sub.1-6烷氧基，C.sub.2-6烯基甲氧基，C.sub.3-6炔基甲氧基，C.sub.1-6烷基氨基，C.sub.1-6二烷基氨基或从所述群中选择的基团之一##STR2## 其中n为0至3，R.sup.5为C.sub.1-6烷基或氢，R.sup.3和R.sup.4独立地为C.sub.1-6烷基; R.sup.2是氢，传统的氨基保护基或酰基; R.sup.0是氢或传统的羧基保护基，或--CO.sub.2 R.sup.0在一起形成生理可水解的酯;或其药学上可接受的盐或溶剂。
• Antibiotic C-3 cyclobutenedione substituted (1-carba) cephalosporin
  申请人：Bristol-Myers Squibb Company

  公开号：US05169843A1

  公开（公告）日：1992-12-08

  A compound for formula I ##STR1## wherein X is sulfur or CH.sub.2 ; R.sup.1 is hydrogen, hydroxy, amino, C.sub.1-6 alkyl, C.sub.2-5 alkenyl, C.sub.2-6 alkynyl, phenyl optionally substituted with one to three C.sub.1-6 alkyl, C.sub.1-6 alkyloxy or hydroxy, C.sub.1-6 alkylthio, phenylthio optionally substituted with one to three C.sub.1-6 alkyl or C.sub.1-6 alkyloxy on the phenyl ring, phenylmethyloxy optionally substituted with one to three C.sub.1-6 alkyl or C.sub.1-6 alkyloxy on the phenyl ring, 1-morpholino, C.sub.1-6 alkyloxy, C.sub.2-6 alkenylmethyloxy, C.sub.3-6 alkynylmethyloxy, C.sub.1-6 alkylamino, C.sub.1-6 dialkylamino or a radical selected from the group consisting of ##STR2## in which n is 0 to 3, R.sup.5 is C.sub.1-6 alkyl or hydrogen, and R.sup.3 and R.sup.4 are independently C.sub.1-6 alkyl; R.sup.2 is hydrogen, a conventional amino protecting group or an acyl group; R.sup.0 is hydrogen or a conventional carboxy protecting group, or --CO.sub.2 R.sup.0 taken together forms a physiologically hydrolyzable ester; or pharmaceutically acceptable salts or solvates thereof.

  化合物的化学式为I ##STR1## 其中 X 为硫或CH.sub.2；R.sup.1 为氢、羟基、氨基、C.sub.1-6烷基、C.sub.2-5烯基、C.sub.2-6炔基、苯基，所述苯基可选用1-3个C.sub.1-6烷基、C.sub.1-6烷氧基或羟基、C.sub.1-6烷硫基，苯硫基可选用1-3个C.sub.1-6烷基或C.sub.1-6烷氧基取代苯环，苯甲氧基可选用1-3个C.sub.1-6烷基或C.sub.1-6烷氧基取代苯环，1-吗啉基、C.sub.1-6烷氧基、C.sub.2-6烯基甲氧基、C.sub.3-6炔基甲氧基、C.sub.1-6烷基氨基、C.sub.1-6二烷基氨基或从下列组中选择的基团之一：##STR2## 其中n为0至3，R.sup.5为C.sub.1-6烷基或氢，R.sup.3和R.sup.4独立地为C.sub.1-6烷基；R.sup.2为氢、传统的氨基保护基或酰基；R.sup.0为氢或传统的羧基保护基，或--CO.sub.2R.sup.0结合形成生理水解酯；或其药学上可接受的盐或溶剂。
• Intermediates for cyclobutenedione substituted (1-carba)cephalosporin
  申请人：Bristol-Myers Squibb Company

  公开号：US05206360A1

  公开（公告）日：1993-04-27

  A compound of formula I ##STR1## wherein X is sulfur or CH.sub.2 ; R.sup.1 is hydrogen, hydroxy, amino, C.sub.1-6 alkyl, C.sub.2-6 alkenyl, C.sub.2-6 alkynyl, phenyl optionally substituted with one to three C.sub.1-6 alkyl, C.sub.1-6 alkyloxy or hydroxy, C.sub.1-6 alkylthio, phenylthio optionally substituted with one to three C.sub.1-6 alkyl or C.sub.1-6 alkyloxy on the phenyl ring, phenylmethyloxy optionally substituted with one to three C.sub.1-6 alkyl or C.sub.1-6 alkyloxy on the phenyl ring, 1-morpholino, C.sub.1-6 alkyloxy, C.sub.2-6 alkenylmethyloxy, C.sub.3-6 alkynylmethyloxy, C.sub.1-6 alkylamino, C.sub.1-6 dialkylamino or a radical selected from the group consisting of ##STR2## in which n is 0 to 3, R.sup.5 is C.sub.1-6 alkyl or hydrogen, and R.sup.3 and R.sup.4 are independently C.sub.1-6 alkyl; R.sup.2 is hydrogen, a conventional amino protecting group or an acyl group; R.sup.0 is hydrogen or a conventional carboxy protecting group, or --CO.sub.2 R.sup.0 taken together forms a physiologically hydrolyzable ester; or pharmaceutically acceptable salts or solvates thereof.

  化合物I的化学式为##STR1##其中X为硫或CH.sub.2; R.sup.1为氢、羟基、氨基、C.sub.1-6烷基、C.sub.2-6烯基、C.sub.2-6炔基、苯基，该苯基可以选择性地用1-3个C.sub.1-6烷基、C.sub.1-6烷氧基或羟基进行取代、C.sub.1-6烷硫基、苯基硫基，该苯基可以选择性地用1-3个C.sub.1-6烷基或C.sub.1-6烷氧基在苯环上进行取代、苯基甲氧基，该苯基可以选择性地用1-3个C.sub.1-6烷基或C.sub.1-6烷氧基在苯环上进行取代、1-吗啉基、C.sub.1-6烷氧基、C.sub.2-6烯基甲氧基、C.sub.3-6炔基甲氧基、C.sub.1-6烷基氨基、C.sub.1-6二烷基氨基或者选择自组中的一个基团##STR2##其中n为0-3，R.sup.5为C.sub.1-6烷基或氢，R.sup.3和R.sup.4独立地为C.sub.1-6烷基；R.sup.2为氢、传统的氨基保护基或酰基；R.sup.0为氢或传统的羧基保护基，或者--CO.sub.2R.sup.0共同形成生理水解酯；或其药学上可接受的盐或溶剂。
• Antibiotic C-3 cyclobutenedione substituted (1-carba)cephalosporin compounds, compositions, and methods of use thereof
  申请人：Bristol-Myers Squibb Company

  公开号：EP0484030A2

  公开（公告）日：1992-05-06

  A compound of formula I wherein X is sulfur or CH2; R1 is hydrogen, hydroxy, amino, C1-6 alkyl, C2-6 alkenyl, C2-6 alkynyl, phenyl optionally substituted with one to three C1-6 alkyl, C1-6 alkyloxy or hydroxy, C1-6 alkylthio, phenylthio optionally substituted with one to three C1-6 alkyl or C1-6 alkyloxy on the phenyl ring, phenylmethyloxy optionally substituted with one to three C1-6 alkyl or C1-6 alkyloxy on the phenyl ring, 1-morpholino, C1-6 alkyloxy, C2-6 alkenylmethyloxy, C3-6 alkynylmethyloxy, C1-6 alkylamino, C1-6 dialkylamino or a radical selected from the group consisting of and in which n is 0 to 3, R5 is C1-6 alkyl or hydrogen, and R3 and R4 are independently C1-6 alkyl ; R2 is hydrogen, a conventional amino protecting group or an acyl group ; R° is hydrogen or a conventional carboxy protecting group, or -COZR° taken together forms a physiologically hydrolyzable ester; or pharmaceutically acceptable salts or solvates thereof.

  式 I 的化合物 其中 X 是硫或 CH2； R1 是氢、羟基、氨基、C1-6 烷基、C2-6 烯基、C2-6 炔基、任选被一至三个 C1-6 烷基、C1-6 烷氧基或羟基取代的苯基、C1-6 烷硫基、任选被一至三个 C1-6 烷基或 C1-6 烷氧基取代的苯环上的苯硫基、在苯环上任选被一至三个 C1-6 烷基或 C1-6 烷氧基取代的苯甲氧基、1-吗啉基、C1-6 烷氧基、C2-6 烯基甲基氧基、C3-6 烷炔基甲基氧基、C1-6 烷基氨基、C1-6 二烷基氨基或选自以下组的基团 和 其中 n 为 0 至 3，R5 为 C1-6 烷基或氢，R3 和 R4 独立地为 C1-6 烷基； R2 是氢、常规氨基保护基团或酰基； R° 是氢或常规羧基保护基团，或 -COZR° 合在一起形成生理上可水解的酯；或 其药学上可接受的盐或溶剂。