pentyl 2-formylbenzoate | 500535-85-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: pentyl 2-formylbenzoate
• 英文别名: amyl 2-formylbenzoate
• CAS: 500535-85-3
• 化学式: C₁₃H₁₆O₃
• 分子量: 220.268
• InChiKey: PDGGZYAHFPPDLT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  pentyl 2-formylbenzoate 、 3-溴丙烯 在 吡啶 、 indium 、 (1R,2S)-2-氨基-1,2-二苯基乙醇 作用下， 以 正己烷 为溶剂， 反应 1.5h， 生成 (R)-3-allylisobenzofuran-1(3H)-one 、 3-烯丙基-3H-异苯并呋喃-1-酮
  参考文献：
  名称：

  An Indium-Mediated Allylative/Transesterification DFT-Directed Approach to Chiral C₍₃₎-Functionalized Phthalides

  摘要：

  A one-pot synthesis of chiral C-(3)-substituted phthalides via an indium-mediated allylation/transesterification reaction is described. The development of this reaction was facilitated through the applied use of DFT calculations to rationalize the stereoselection of a chiral In-mediated process. It was discovered that the enantiomeric excess of this reaction depended upon the steric size, chain length, and substitution of the aldehyde employed.

  DOI：

  10.1021/ol301566f
• 作为产物：
  描述：

  1-碘戊烷 、 邻羧基苯甲醛 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 pentyl 2-formylbenzoate
  参考文献：
  名称：

  An Indium-Mediated Allylative/Transesterification DFT-Directed Approach to Chiral C₍₃₎-Functionalized Phthalides

  摘要：

  A one-pot synthesis of chiral C-(3)-substituted phthalides via an indium-mediated allylation/transesterification reaction is described. The development of this reaction was facilitated through the applied use of DFT calculations to rationalize the stereoselection of a chiral In-mediated process. It was discovered that the enantiomeric excess of this reaction depended upon the steric size, chain length, and substitution of the aldehyde employed.

  DOI：

  10.1021/ol301566f

文献信息

• Catalytic process of producing aromatic aldehydes
  申请人：MITSUBISHI KASEI CORPORATION

  公开号：EP0150961A1

  公开（公告）日：1985-08-07

  In the catalytic hydrogenation of an aromatic carboxylic acid (e.g. benzoic) or an ester thereof to produce the corresponding aromatic aldehyde, the catalyst comprises zirconium oxide containing at least one element selected from chromium, manganese, iron, cobalt, zinc, bismuth, lead, rhenium and the elements of Group III of Periods 3 to 6 of the Periodic table e.g. Al, Sc, Y, Ga, In, TI, La, Ce, Pr, Nd. The ZrO is prepared by a baking step, a compound of the specified element is mixed therewith, an alkali or alkaline earth metal is optionally added if the element is rhenium, and the catalyst is formed into a shape or supported on a carrier for use in a vapor or liquid phase hydrogenation at 250°C to 450°C. The catalyst activity is high and aldehyde is produced in high yield.

  在催化芳香族羧酸（如苯甲酸）或其酯加氢生成相应的芳香族醛时，催化剂包括氧化锆，其中至少含有一种选自铬、锰、铁、钴、锌、铋、铅、铼和元素周期表周期 3 至 6 的第 III 族元素（如 Al、Sc、Y、Ga、In、TI、La、Ce、Pr、Nd）的元素。 通过焙烧步骤制备氧化锆，将指定元素的化合物与之混合，如果元素是铼，可选择添加碱金属或碱土金属，然后将催化剂制成一定形状或支撑在载体上，用于 250°C 至 450°C 的气相或液相氢化。 催化剂的活性很高，醛的产量也很高。
• A composition for increasing the anti-cancer activity of an anti-cancer compound
  申请人：OTSUKA PHARMACEUTICAL CO., LTD.

  公开号：EP0180188A2

  公开（公告）日：1986-05-07

  A composition for increasing the anti-cancer activity of an anti-cancer compound selected from among 5-fluorouracil and a compound capable of producing 5-fluorouracil in vivo, the composition comprising an effective amount of a pyridine derivative represented by the formula wherein R1 is hydroxy or acyloxy, R2 and R4 are each hydrogen, halogen, amino, carboxyl, carbamoyl, cyano, nitro, lower alkyl, lower alkenyl or lower alkoxycarbonyl, R3 and R are each hydrogen, hydroxy or acyloxy; when at least one of R1, R3 and R5 is hydroxy, the structure of 1-position on the pyridine rina can be duetothe due to the keto-enol tautomerism, said hydrogen attached to nitrogen being optionally substituted with a substituent selected from the group consisting of lower alkyl, tetrahydrofuranyl, tetrahydropyranyl, lower alkoxy-lower alkyl, phthalidyl, carbamoyl, lower alkoxycarbonyl-lower alkylcarbamoyl, phenyl-lower alkoxy-lower alkyl, phenylcarbamoyl which may have a substituent on the phenyl ring, lower alkylcarbamoyl, carboxy-lower alkylcarbamoyl, lower alkylthio-lower alkyl and lower alkenyl, provided that the compound having the following formula is excluded, wherein a is hydrogen, lower alkyl, tetrahydrofuranyl, tetrahydropyranyl, lower alkoxy-lower alkyl, lower alkylcarbamoyl, lower alkylthio-lower alkyl or lower alkenyl.

  一种提高选自5-氟尿嘧啶和一种能在体内产生5-氟尿嘧啶的化合物的抗癌活性的组合物，该组合物包括有效量的由式表示的吡啶衍生物 其中 R1 是羟基或酰氧基，R2 和 R4 分别是氢、卤素、氨基、羧基、氨基甲酰基、氰基、硝基、低级烷基、低级烯基或低级烷氧基羰基，R3 和 R 分别是氢、羟基或酰氧基；当 R1、R3 和 R5 中至少有一个是羟基时，吡啶里纳上 1 位的结构可以是 当 R1、R3 和 R5 中至少有一个是羟基时，吡啶里纳上 1 位的结构可以是酮烯醇同分异构，所述连接到氮上的氢可选择被选自低烷基、四氢呋喃基、四氢吡喃基、低烷氧基低烷基、邻苯二甲酰基、氨基甲酰基、低烷氧基羰基低烷基氨基甲酰基组成的取代基取代、苯基-低级烷氧基-低级烷基、苯基氨基甲酰基（苯基环上可能有取代基）、低级烷基氨基甲酰基、羧基-低级烷基氨基甲酰基、低级烷硫基-低级烷基和低级烯基，但具有下式的化合物除外、 其中 a 为氢、低级烷基、四氢呋喃基、四氢呋喃基、低级烷氧基低级烷基、低级烷基氨基甲酰基、低级烷硫基低级烷基或低级烯基。
• Thiazole derivative and applications
  申请人：EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY

  公开号：US10919869B2

  公开（公告）日：2021-02-16

  A thiazole derivative serving as a DHODH inhibitor, and applications thereof. The present invention specifically relates to a compound represented by formula I, a pharmaceutical composition containing the compound represented by formula (I), and applications of the compound in the preparation of drugs for treating diseases mediated by the DHODH or drugs for inhibiting the DHODH.

  一种用作 DHODH 抑制剂的噻唑衍生物及其应用。本发明具体涉及一种由式 I 代表的化合物、一种含有由式 (I) 代表的化合物的药物组合物，以及该化合物在制备治疗由 DHODH 介导的疾病的药物或抑制 DHODH 的药物中的应用。
• Applications of novel thiazole derivative in treating inflammatory bowel diseases
  申请人：EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY

  公开号：US11534427B2

  公开（公告）日：2022-12-27

  The present invention relates to applications of a novel thiazole derivative in treating ulcerative colitis and in the preparation of drugs for treating ulcerative colitis. The present invention specifically relates to applications of a compound represented by formula I and a pharmaceutical composition containing the compound represented by formula I, in treating ulcerative colitis and in the preparation of drugs for treating ulcerative colitis:

  本发明涉及一种新型噻唑衍生物在治疗溃疡性结肠炎和制备治疗溃疡性结肠炎药物中的应用。本发明具体涉及式 I 所代表的化合物和含有式 I 所代表的化合物的药物组合物在治疗溃疡性结肠炎和制备治疗溃疡性结肠炎的药物中的应用：
• [EN] APPLICATIONS OF NOVEL THIAZOLE DERIVATIVE IN TREATING INFLAMMATORY BOWEL DISEASES<br/>[FR] APPLICATIONS D'UN NOUVEAU DÉRIVÉ DE THIAZOLE DANS LE TRAITEMENT D'AFFECTIONS INTESTINALES INFLAMMATOIRES<br/>[ZH] 新型噻唑类衍生物在治疗炎性肠病中的应用
  申请人：UNIV EAST CHINA SCIENCE & TECH

  公开号：WO2017198179A1

  公开（公告）日：2017-11-23

  本发明涉及新型噻唑类衍生物在治疗溃疡性结肠炎以及制备治疗溃疡性结肠炎的药物中的应用。具体而言，本发明涉及下式I所示的化合物、含有下式I化合物的药物组合物在治疗溃疡性结肠炎以及制备治疗溃疡性结肠炎的药物中的用途。