2-丁烯酸,3-氯-2-氰基-4,4,4-三氟-,甲基酯 | 111246-08-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 2-丁烯酸,3-氯-2-氰基-4,4,4-三氟-,甲基酯
• 英文名称: 1-cyano-1-methoxycarbonyl-2-trifluoromethylethylene
• 英文别名: methyl 3-chloro-2-cyano-4,4,4-trifluorobut-2-enoate；2-chloro-1-cyano-1-methoxycarbonyl-2-trifluoromethylethylene；Methyl 2-cyano-3-chloro-4,4,4-trifluoro-2-butenoate
• CAS: 111246-08-3
• 化学式: C₆H₃ClF₃NO₂
• 分子量: 213.544
• InChiKey: XVJNQOQOGOJSLW-UHFFFAOYSA-N

物化性质

• 沸点：
  217.0±40.0 °C(Predicted)
• 密度：
  1.468±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-丁烯酸,3-氯-2-氰基-4,4,4-三氟-,甲基酯 以 四氯化碳 、 氯仿 为溶剂， 反应 337.0h， 生成
  参考文献：
  名称：

  Synthesis of highly electrophilic fluorinated alkenyl phosphonates as new precursors of heterocyclic compounds

  摘要：

  New approaches to the synthesis of highly electrophilic fluorinated alkenyl phosphonates as convenient precursors of fluorine-containing heterocyclic phosphonates have been developed.

  DOI：

  10.1070/mc2006v016n03abeh002334
• 作为产物：
  描述：

  methyl 2-cyano-4,4,4-trifluoro-3-oxobutanoate 在 吡啶 、 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 2-丁烯酸,3-氯-2-氰基-4,4,4-三氟-,甲基酯
  参考文献：
  名称：

  [EN] HETEROCYCLIC COMPOUNDS AS DELTA-5 DESATURASE INHIBITORS AND METHODS OF USE
  [FR] COMPOSÉS HÉTÉROCYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE DELTA-5 DÉSATURASE ET PROCÉDÉS D'UTILISATION

  摘要：

  本公开提供了用于抑制Delta-5 Desaturase ("D5D")的化合物。这些化合物具有一般的化学式（I）：其中化学式（I）中的变量在此处定义。本公开还提供了包括这些化合物的药物组合物，这些化合物的用途，以及用于治疗代谢或心血管疾病等疾病的组合物。此外，本公开提供了在合成化学式（I）化合物中有用的中间体。

  公开号：

  WO2021108404A1

文献信息

• Derivatives of N-phenylpyrazoles
  申请人：——

  公开号：US05232940A1

  公开（公告）日：1993-08-03

  N-Phenylpyrazole derivatives of the formula: ##STR1## wherein R.sup.1 represents cyano, nitro, halogen, acetyl or formyl; R.sup.2 represents R.sup.5 SO.sub.2, R.sup.5 SO or R.sup.5 S in which R.sup.5 is optionally halogen substituted alkyl, alkenyl or alkynyl; R.sup.3 represents a hydrogen atom or a group NR.sup.6 R.sup.7 wherein R.sup.6 and R.sup.7 each represent hydrogen, alkyl, alkenylalkyl, alkynylalkyl, formyl, optionally halogen substituted alkanoyl, optionally halogen substituted alkoxycarbonyl, or alkoxymethyleneamino, halogen, or R.sup.6 and R.sup.7 together form a cyclic imide and R.sup.4 represents a substituted phenyl group possess arthropodicidal, plant nematocidal, anthelmintic and anti-protozoal properties; their preparation, compositions containing them and their use are described.

  N-苯基吡唑衍生物的化学式为：##STR1## 其中R.sup.1代表氰基，硝基，卤素，乙酰基或甲酰基；R.sup.2代表R.sup.5 SO.sub.2，R.sup.5 SO或R.sup.5 S，其中R.sup.5可选择地被卤素取代的烷基，烯基或炔基；R.sup.3代表氢原子或基团NR.sup.6 R.sup.7，其中R.sup.6和R.sup.7各自代表氢，烷基，烯基烷基，炔基烷基，甲酰基，可选择地被卤素取代的烷酰基，可选择地被卤素取代的烷氧羰基，或烷氧亚甲基氨基，卤素，或R.sup.6和R.sup.7一起形成环状亚酰胺，R.sup.4代表取代苯基团，具有杀虫，植物线虫，驱虫和抗原虫药物性质；描述了它们的制备，含有它们的组合物以及它们的用途。
• PYRAZOLO[1,5-A] PYRIMIDINE COMPOUNDS AS CB1 RECEPTOR ANTAGONIST
  申请人：Tanimoto Koichi

  公开号：US20090258867A1

  公开（公告）日：2009-10-15

  The present invention provides a pyrazolo[1,5-a]pyrimidine compound, having CB1 receptor-antagonizing activity, of the following formula [I]: in which R 1 and R 2 are the same or different and each an optionally substituted aryl group etc, R 0 is hydrogen atom, an alkyl group etc, E is a group of the formula: —C(═O)— or —SO 2 —, R is a group of the following formula [i], [ii] or [iii] etc: Ring A is (a) a C 3-8 cycloalkyl group optionally fused to a benzene ring or (b) a benzene ring, Q is a single bond or a methylene group, Ring B is a 4- to 7-membered aliphatic heterocyclic group, said cyclic group binding via its ring-carbon atom to the adjacent nitrogen atom, X is sulfur atom etc, R 3 is an alkyl group optionally substituted by an alkylthio group, R 4 is hydrogen atom, an alkyl group etc, one of R A and R B is an alkyl group etc, and the other is hydrogen atom, an alkyl group etc, or a pharmaceutically acceptable salt thereof.

  本发明提供了一种具有CB1受体拮抗活性的吡唑并[1,5-a]嘧啶化合物，其化学式[I]如下：其中，R1和R2相同或不同，分别是可选取代的芳基等；R0是氢原子，烷基等；E是以下式子的基团：—C(═O)—或—SO2—；R是以下式子[i]、[ii]或[iii]等的基团：环A是(a)一个C3-8环烷基，可选地融合到苯环上，或(b)一个苯环；Q是单键或亚甲基基团；环B是一个4-7个成员的脂肪族杂环基团，该环基团通过其环碳原子与相邻的氮原子结合；X是硫原子等；R3是可选取代的烷基，可以是烷基硫基等；R4是氢原子，烷基等；RA和RB中的一个是烷基等，另一个是氢原子，烷基等，或其药学上可接受的盐。
• Pyrazolo[1,5-A]Pyrimidine Compounds
  申请人：Moritani Yasunori

  公开号：US20090069298A1

  公开（公告）日：2009-03-12

  The present invention relates to a novel pyrazolo[1,5-a]pyrimidine compound of the formula [I]: wherein R 1 and R 2 are the same or different and an optionally substituted aryl group etc. Q is single bond, a methylene group or a group of the formula: —N(R Q )—, R Q is an alkyl group, Ring A is a substituted pyrazole ring fused to the adjacent pyrimidine ring having the following formula (A), (B) or (C), R 3 and R 4 are the same or different and a hydrogen atom, a cyano group etc. E is one of the following groups (i) to (v): R 00 is an alkyl group, Q 1 is a single bond etc., Q 2 is a single bond or an alkylene group, one of R 5 and R 6 is a hydrogen atom or an alkyl group and the other is an alkyl group etc., one of R 50 and R 60 is a hydrogen atom or an alkyl group and the other is a hydrogen atom, an alkyl group etc., R 51 is an alkyl group or an optionally substituted arylsulfonyl group, R 61 is an alkylamino group or an azido group, or a pharmaceutically acceptable salt thereof.

  本发明涉及一种新型吡唑并[1,5-a]嘧啶化合物，其化学式为[I]：其中R1和R2相同或不同，可以是任选取代芳基等；Q是单键，亚甲基基团或式子：—N(RQ)—，RQ是烷基基团；环A是一个取代的吡唑环与相邻的嘧啶环融合，具有以下式子(A)、(B)或(C)：其中R3和R4相同或不同，可以是氢原子、氰基等；E是以下式子(i)至(v)中的一种：其中R00是烷基基团，Q1是单键等，Q2是单键或烷基烃基团，R5和R6中的一个是氢原子或烷基基团，另一个是烷基基团等，R50和R60中的一个是氢原子或烷基基团，另一个是氢原子、烷基基团等，R51是烷基基团或任选取代的芳基磺酰基团，R61是烷基氨基基团或叠氮基团，或其药学上可接受的盐。
• Pyrazolo[1,5-A] pyrimidine compounds as CB1 receptor antagonist
  申请人：Mitsubishi Tanabe Pharma Corporation

  公开号：US08163759B2

  公开（公告）日：2012-04-24

  The present invention provides a pyrazolo[1,5-a]pyrimidine compound, having CB1 receptor-antagonizing activity, of the following formula [I]: in which R1 and R2 are the same or different and each an optionally substituted aryl group etc, R0 is hydrogen atom, an alkyl group etc, E is a group of the formula: —C(═O)— or —SO2—, R is a group of the following formula [i], [ii]or [iii] etc: Ring A is (a) a C3-8 cycloalkyl group optionally fused to a benzene ring or (b) a benzene ring, Q is a single bond or a methylene group, Ring B is a 4- to 7-membered aliphatic heterocyclic group, said cyclic group binding via its ring-carbon atom to the adjacent nitrogen atom, X is sulfur atom etc, R3 is an alkyl group optionally substituted by an alkylthio group, R4 is hydrogen atom, an alkyl group etc, one of RA and RB is an alkyl group etc, and the other is hydrogen atom, an alkyl group etc, or a pharmaceutically acceptable salt thereof.

  本发明提供了一种具有CB1受体拮抗活性的吡唑并[1,5-a]嘧啶化合物，其化学式[I]如下：其中，R1和R2相同或不同，分别为可选择取代的芳基基团等，R0为氢原子、烷基基团等，E为下式的基团：—C(═O)—或—SO2—，R为下式的基团[i]、[ii]或[ iii]等：环A为(a)一个C3-8环烷基团，可选择与苯环融合，或(b)一个苯环，Q为单键或亚甲基基团，环B为一个4-至7-成员的脂环杂环基团，所述环基团通过其环碳原子与相邻的氮原子结合，X为硫原子等，R3为可选择取代的烷基基团，其中该烷基基团被烷基硫基取代，R4为氢原子、烷基基团等，RA和RB中的一个为烷基基团等，另一个为氢原子、烷基基团等，或其药学上可接受的盐。
• Pyrazolo[1,5-A]pyrimidine compounds
  申请人：Mitsubishi Tanabe Pharma Corporation

  公开号：US08188097B2

  公开（公告）日：2012-05-29

  The present invention relates to a novel pyrazolo[1,5-a]pyrimidine compound of the formula [I]: wherein R1 and R2 are the same or different and an optionally substituted aryl group etc. Q is single bond, a methylene group or a group of the formula: —N(RQ)—, RQ is an alkyl group, Ring A is a substituted pyrazole ring fused to the adjacent pyrimidine ring having the following formula (A), (B) or (C), R3 and R4 are the same or different and a hydrogen atom, a cyano group etc. E is one of the following groups (i) to (v): R00 is an alkyl group, Q1 is a single bond etc., Q2 is a single bond or an alkylene group, one of R5 and R6 is a hydrogen atom or an alkyl group and the other is an alkyl group etc., one of R50 and R60 is a hydrogen atom or an alkyl group and the other is a hydrogen atom, an alkyl group etc., R51 is an alkyl group or an optionally substituted arylsulfonyl group, R61 is an alkylamino group or an azido group, or a pharmaceutically acceptable salt thereof.

  本发明涉及一种新的嘧唑并[1,5-a]嘧啶化合物，其化学式为[I]，其中R1和R2相同或不同，可选取取代基的芳基等。Q为单键，亚甲基基或式子为：—N(RQ)—的基团，RQ为烷基。环A是一个取代的嘧唑环，与相邻的嘧啶环融合，其具有以下式子（A）、（B）或（C）：R3和R4相同或不同，可选取氢原子，氰基等。E是以下化合物组之一：（i）至（v）中的一种：R00为烷基，Q1为单键等，Q2为单键或烷基亚基，R5和R6中的一个为氢原子或烷基，另一个为烷基等，R50和R60中的一个为氢原子或烷基，另一个为氢原子，烷基等，R51为烷基或可选取取代基的芳基磺酰基，R61为烷基氨基基团或偶氮基团，或其药学上可接受的盐。