4-(3,5-二氟苯基)-4-氧丁酸 | 302912-30-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-(3,5-二氟苯基)-4-氧丁酸
• 英文名称: 4-(3,5-difluorophenyl)-4-oxobutanoic acid
• 英文别名: 4-(3,5-Difluorophenyl)-4-oxobutyric acid
• CAS: 302912-30-7
• 化学式: C₁₀H₈F₂O₃
• 分子量: 214.169
• InChiKey: SSBFKGDYTIRSOC-UHFFFAOYSA-N

物化性质

• 熔点：
  116-119 °C (lit.)
• 沸点：
  366.3±32.0 °C(Predicted)
• 密度：
  1.363±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.01
• 重原子数：
  15.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  54.37
• 氢给体数：
  1.0
• 氢受体数：
  2.0

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2918300090
• WGK Germany：
  3

反应信息

• 作为反应物：
  描述：

  4-(3,5-二氟苯基)-4-氧丁酸 在 盐酸肼 、 溶剂黄146 作用下， 以 neat (no solvent) 为溶剂， 反应 0.22h， 以85%的产率得到6-(3,5-difluorophenyl)-4,5-dihydropyridazin-3(2H)-one
  参考文献：
  名称：

  Solvent free synthesis, crystal studies, docking studies and antibacterial properties of some novel fluorinated pyridazinone derivatives

  摘要：

  The solvent free synthesis of six 6-(3,5-difluorophenyl)-4,5-dihydropyridazin-3(2H)-one derivatives was carried out by microwave irradiation of a pulverized mixture of 4-(3,5-difluorophenyl)-4-oxobutanoic acid and substituted hydrazine hydrochloride in presence of catalytic amount of acetic acid at 150 degrees C/75 W for 5 min. Single crystals of two derivatives, C16H12N2OF2 [3a] and C16H11N2OF3 [3f] were formed allowing for structural analysis. [C16H12N2OF2]: orthorhombic, Pbcn; a = 17.1583(5) angstrom, b = 11.3751(3) angstrom, c=13.7704(4) angstrom, V=2687.67(13) angstrom(3), Z = 8, 173(2)K, mu(Cu K alpha) = 0.920 mm(-1), D-calc = 1.415 g/mm(3), 16553 reflections, 2651 unique (R-int = 0.0298); R-1 = 0.0394 (I > 2 sigma(I)) and wR(2) = 0.1118 (all data). [C16H11N2OF3]: triclinic, P-1, a = 7.4837(4) angstrom, b = 13.3707(10) angstrom, c = 13.7194(9) angstrom, alpha = 76.622(6)degrees, beta = 88.771(5)degrees, gamma = 81.453(5)degrees, V= 1320.60(16) angstrom(3), Z = 4, 173(2) K, mu(Cu K alpha) = 1.087 mm(-1), D-calc = 1.530 g/mm(3), 8522 reflections, 5092 unique (R-int = 0.0277); R-1 = 0.0441 (I > 2 sigma(I)) and wR(2) = 0.1289 (all data). Preliminary antibacterial properties and docking studies are described for all the six derivatives. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.09.046

文献信息

• Synthesis of Novel C 2-Symmetric Sulfur-Based Catalysts: Asymmetric Formation of Halo- and Seleno-Functionalized Normal- and Medium-Sized Rings
  作者：Sadhan Jana、Ajay Verma、Vandana Rathore、Sangit Kumar

  DOI：10.1055/s-0037-1610715

  日期：2019.9

  The synthesis of novel, highly functionalized, C 2-symmetric sulfur-based catalysts is developed and their catalytic applications are explored in asymmetric bromo-, iodo- and seleno-functionalizations of alkenoic acids. This protocol provides the corresponding normal- and medium-sized bromo, iodo and selenolactones in up to 98% yield and 83% stereoselectivity.

  开发了新型、高度官能化的 C 2 对称硫基催化剂的合成，并探索了它们在烯酸的不对称溴、碘和硒官能化中的催化应用。该方案以高达 98% 的产率和 83% 的立体选择性提供相应的正常和中等大小的溴、碘和硒内酯。
• Compounds and Compositions for Delivering Active Agents
  申请人：Gomez-Orellana Maria Isabel

  公开号：US20080255250A1

  公开（公告）日：2008-10-16

  Compounds and compositions for the delivery of active agents are provided. Methods of administration and preparation are provided as well.

  提供用于传递活性成分的化合物和组合物。同时提供了管理和制备的方法。
• ARYL KETONE COMPOUNDS AND COMPOSITIONS FOR DELIVERING ACTIVE AGENTS
  申请人：Rath Parshuram

  公开号：US20080167217A1

  公开（公告）日：2008-07-10

  The present invention provides aryl ketone compounds and compositions containing them which facilitate the delivery of active agents. The aryl ketone compounds have the formula or a salt thereof, where n=1 to 9, and R 1 to R 5 are independently hydrogen, C 1 to C 4 alkyl, C 1 to C 4 alkoxy, C 2 to C 4 alkenyl, halogen, hydroxyl, —NH—C(O)—CH 3 , or —O—C 6 H 5 .

  本发明提供了含有芳基酮化合物和组成物的方法，可以促进活性剂的传递。芳基酮化合物的化学式为或其盐，其中n = 1至9，R1至R5独立地为氢，C1至C4烷基，C1至C4烷氧基，C2至C4烯基，卤素，羟基，—NH—C（O）—CH3或—O—C6H5。
• Compounds and compositions for delivering active agents
  申请人：Emisphere Technologies, Inc.

  公开号：EP2279732A2

  公开（公告）日：2011-02-02

  Compounds and compositions for the delivery of active agents are provided. Methods of administration and preparation are provided as well.

  提供了用于递送活性剂的化合物和组合物。还提供了给药和制备方法。
• BICYCLIC NITROGENATED HETEROCYCLIC DERIVATIVE AND PHARMACEUTICAL COMPOSITION CONTAINING SAME
  申请人：Shionogi & Co., Ltd

  公开号：EP3527568A1

  公开（公告）日：2019-08-21

  Provided are a novel compound having an antagonistic activity for the P2X7 receptor, and a pharmaceutical composition having an antagonistic activity for the P2X7 receptor. A compound represented by Formula (I): wherein Z1 is C(R4) or the like; R4 is a hydrogen atom or the like; Z2 is C(R5a)(R5a') or the like; the dashed line represents the presence or absence of a bond; when the dashed line represents the presence of a bond, then R5a' is absent; R5a and R5a' are each independently a hydrogen atom or the like; Ring Q is a substituted or unsubstituted 5-membered non-aromatic heterocycle or the like; Y1 is O or the like; R2a is a group represented by the formula: -(C(R2a')(R2b'))n-R1; R2b is a hydrogen atom or the like; R2a' and R2b' is each independently a hydrogen atom or the like; R1 is substituted or unsubstituted aromatic carbocyclyl or the like; X is N(R7a) or the like; R7a is a hydrogen atom or the like; R3 is substituted or unsubstituted aromatic carbocyclyl or the like; n is an integer from 0 to 4; and m is an integer from 0 to 4, or a pharmaceutically acceptable salt thereof.

  本文提供了一种对 P2X7 受体具有拮抗活性的新型化合物，以及一种对 P2X7 受体具有拮抗活性的药物组合物。由式（I）代表的化合物： 其中Z1是C(R4)或类似物；R4是氢原子或类似物；Z2是C(R5a)(R5a')或类似物；虚线表示键的存在或不存在；当虚线表示键的存在时，则R5a'不存在；R5a和R5a'各自独立地是氢原子或类似物；环Q是取代或未取代的5元非芳杂环或类似物；Y1是O或类似物；R2a是由式表示的基团：-(C(R2a')(R2b'))n-R1； R2b 是氢原子或类似物； R2a'和 R2b'各自独立地是氢原子或类似物； R1 是取代或未取代的芳香族碳环或类似物； X 是 N(R7a)或类似物；R7a 是氢原子或类似物；R3 是取代或未取代的芳香族羰基或类似物；n 是 0 至 4 的整数；和 m 是 0 至 4 的整数，或其药学上可接受的盐。

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