2,2-dimethyl-propionic acid 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl ester | 64210-71-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 2,2-dimethyl-propionic acid 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl ester
• 英文别名: 7-Pivalyloxymethyl-theophylline；7-Pivaloyloxymethyl-theophyllin；7-Pivaloxymethyl theophylline；(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
• CAS: 64210-71-5
• 化学式: C₁₃H₁₈N₄O₄
• 分子量: 294.31
• InChiKey: BFABOEKGZASJFN-UHFFFAOYSA-N

物化性质

• 沸点：
  477.9±51.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  84.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-propionic acid 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl ester 以68%的产率得到茶碱
  参考文献：
  名称：

  Use of (pivaloyloxy)methyl as a protecting group in the synthesis of antigenic theophylline (1,3-dimethylxanthine) derivatives

  摘要：

  DOI：

  10.1021/jo01297a048
• 作为产物：
  描述：

  1-甲基黄嘌呤 在 sodium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 2,2-dimethyl-propionic acid 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl ester
  参考文献：
  名称：

  Use of (pivaloyloxy)methyl as a protecting group in the synthesis of antigenic theophylline (1,3-dimethylxanthine) derivatives

  摘要：

  DOI：

  10.1021/jo01297a048

文献信息

• Treating psoriasis with transient pro-drug forms of xanthine derivatives
  申请人：INTERx Research Corporation

  公开号：US04061753A1

  公开（公告）日：1977-12-06

  Compounds of the formula: ##STR1## wherein R, which may be the same or different, represents a member selected from the group consisting of --CH.sub.3, --C.sub.2 H.sub.5, --C.sub.3 H.sub.7, iso--C.sub.3 H.sub.7, --C.sub.4 H.sub.9, iso--C.sub.4 H.sub.9, pentyl, benzyl, allyl, 2-hydroxyethyl, cyclohexyl, 2-isobutenyl, hydroxymethyl, 2-phenylethyl and -CH.sub.2 O-R.sub.2, wherein R.sub.2 is defined infra; wherein R.sub.1 represents a member selected from the group consisting of H, C.sub.1 -C.sub.7 straight or branched alkyl, CCl.sub.3, CBr.sub.3, CI.sub.3, ##STR2## CH.sub.3 O--CH.sub.2 --, (CH.sub.3).sub.2 NCH.sub.2 --, ##STR3## wherein R.sub.3 represents a member selected from the group consisting of -OH, halogen (Cl, Br, I), --OCH.sub.3, -COOCH.sub.3, -NO.sub.2 and -OCOCH.sub.3 ; wherein ##STR4## and wherein R.sub.2 represents a member selected from the group consisting of ##STR5## wherein R.sub.4 is a member selected from the group consisting of C.sub.2 -C.sub.20 straight or branched alkyl (C.sub.3 -C.sub.7 preferred), --[--(CH.sub.2).sub.m --], wherein m represents an integer of from 0 to 10, ##STR6## wherein R.sub.3 is defined as above, ##STR7## the residue of any naturally occurring amino acid, the residue of any N- substituted amino acid, wherein said substituent is any amino acid protective group cleavable via hydrogenolysis or hydrolysis (e.g., formyl, benzyloxy, carbonyl, t-butyloxycarbonyl), the residue of an N,N-C.sub.1 -C.sub.5 -dialkyl or cycloalkylamino acid, ##STR8## wherein n represents an integer of from 1-5 and R.sub.5 and R.sub.6 which may be the same or different represent C.sub.1 -C.sub.5 alkyl or together form a heterocyclic ring with the N atom to which they are attached (e.g., pyrolidine, piperidine, morpholine, piperazine, imidazoline, thiazolidine, isoxazolidine), imidazolyl, O-C.sub.1 -C.sub.8 alkyl, O-benzyl, O-phenyl and ##STR9## wherein n, R.sub.5 and R.sub.6 are defined as above; and wherein R.sup.2 further represents a member selected from the group consisting of straight or branched C.sub.1 -C.sub.20 alkyl, ##STR10## wherein n, R.sub.5 and R.sub.6 are defined as above, phenyl, tolyl, xylyl, and --SO.sub.2 --R.sub.7, wherein R.sub.7 is a straight or branched C.sub.1 -C.sub.20 alkyl useful in treating psoriasis in warm-blooded animals are provided.

  提供了以下公式的化合物：##STR1## 其中R可以相同或不同，代表从以下组中选择的成员：--CH.sub.3，--C.sub.2 H.sub.5，--C.sub.3 H.sub.7，iso--C.sub.3 H.sub.7，--C.sub.4 H.sub.9，iso--C.sub.4 H.sub.9，戊基，苄基，烯丙基，2-羟乙基，环己基，2-异丁烯基，羟甲基，2-苯乙基和-CH.sub.2 O-R.sub.2，其中R.sub.2在下文中定义；其中R.sub.1代表从以下组中选择的成员：H，C.sub.1-C.sub.7直链或支链烷基，CCl.sub.3，CBr.sub.3，CI.sub.3，##STR2## CH.sub.3 O--CH.sub.2 --，（CH.sub.3）.sub.2 NCH.sub.2 --，##STR3## 其中R.sub.3代表从以下组中选择的成员：-OH，卤素（Cl，Br，I），--OCH.sub.3，-COOCH.sub.3，-NO.sub.2和-OCOCH.sub.3；其中##STR4## 且其中R.sub.2代表从以下组中选择的成员：##STR5## 其中R.sub.4是从以下组中选择的成员：C.sub.2-C.sub.20直链或支链烷基（优选C.sub.3-C.sub.7），--[--(CH.sub.2).sub.m --]，其中m表示0到10的整数，##STR6## 其中R.sub.3如上所述，##STR7## 任何天然氨基酸的残基，任何N-取代氨基酸的残基，其中所述取代基是通过氢解或水解可裂解的任何氨基酸保护基（例如，甲酰基，苄氧基，羰基，叔丁氧羰基），N，N-C.sub.1-C.sub.5-二烷基或环烷基氨基酸的残基，##STR8## 其中n表示1-5的整数，R.sub.5和R.sub.6可以相同也可以不同，代表C.sub.1-C.sub.5烷基或与它们所连接的N原子形成杂环环（例如，吡咯烷，哌嗪，吗啉，哌嗪，咪唑啉，噻唑啉，异噻唑啉），咪唑基，O-C.sub.1-C.sub.8烷基，O-苄基，O-苯基和##STR9## 其中n，R.sub.5和R.sub.6如上所述；R.sup.2还代表从以下组中选择的成员：直链或支链C.sub.1-C.sub.20烷基，##STR10## 其中n，R.sub.5和R.sub.6如上所述，苯基，甲苯基，二甲苯基和--SO.sub.2--R.sub.7，其中R.sub.7是在温血动物中治疗牛皮癣有用的直链或支链C.sub.1-C.sub.20烷基。
• Transient pro-drug forms of xanthine derivatives and their use as
  申请人：INTERx Research Corporation

  公开号：US04275064A1

  公开（公告）日：1981-06-23

  Compounds of the formula: ##STR1## useful in treating dermal inflammation in warm-blooded animals are provided.

  提供了化学式为##STR1##的化合物，用于治疗温血动物的皮肤炎症。
• ANTI-INFLAMMATORY PHOSPHONATE COMPOUNDS
  申请人：Cannizzaro Carina

  公开号：US20090247488A1

  公开（公告）日：2009-10-01

  The invention is related to phosphorus substituted anti-inflammatory compounds, compositions containing such compounds, and therapeutic methods that include the administration of such compounds, as well as to processes and intermediates useful for preparing such compounds.

  本发明涉及磷取代的抗炎化合物、含有这种化合物的组合物、包括给药这种化合物的治疗方法，以及用于制备这种化合物的有用过程和中间体。
• JPS5398995A
  申请人：——

  公开号：JPS5398995A

  公开（公告）日：1978-08-29
• US4061753A
  申请人：——

  公开号：US4061753A

  公开（公告）日：1977-12-06