3-氧代-2-苯基丁醛 | 63726-68-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氧代-2-苯基丁醛
• 英文名称: 3-Oxo-2-phenylbutanal
• 英文别名: 3-oxo-2-phenyl-butyraldehyde；3-Oxo-2-phenyl-butyraldehyd；1-Hydroxymethyl-1-phenyl-2-propanon；1-Formyl-1-phenyl-propanon-(2)；1,3-Dioxo-2-phenyl-butan；2-Phenyl-3-oxobutanal；3-Phenyl-2,4-butanedione
• CAS: 63726-68-1
• 化学式: C₁₀H₁₀O₂
• 分子量: 162.188
• InChiKey: VZOPIMRGXPQUOI-UHFFFAOYSA-N

物化性质

• 熔点：
  67-68 °C
• 沸点：
  242.7±28.0 °C(Predicted)
• 密度：
  1.078±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-氧代-2-苯基丁醛 在 盐酸 、 乙醇 、 羟胺 作用下， 生成 α-苯乙酰乙腈
  参考文献：
  名称：

  Yasuda, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1959, vol. 79, p. 623,626

  摘要：

  DOI：
• 作为产物：
  描述：

  1-(3-phenyloxiran-2-yl)ethanone 在 indium(III) chloride 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以72%的产率得到3-氧代-2-苯基丁醛
  参考文献：
  名称：

  Indium(III) Chloride-Promoted Rearrangement of Epoxides: A Selective Synthesis of Substituted Benzylic Aldehydes and Ketones

  摘要：

  A simple and efficient procedure for the rearrangement of substituted epoxides catalyzed by InCl3 has been developed. Aryl-substituted epoxides isomerize with complete regioselectivity to form a single carbonyl compound via cleavage of the benzylic C-O bond. The reactions are simple, fast, and high yielding. This procedure is very mild compared to those catalyzed with BF3 and other Lewis acids and compatible with several acid-sensitive functionalities. This protocol provides a highly selective synthesis of substituted benzylic aldehydes and ketones. However, rearrangement of alkyl-substituted epoxides is not very selective.

  DOI：

  10.1021/jo980793w

文献信息

• Highly chemo- and regioselective rearrangement of α,β-epoxy ketones to 1,3-dicarbonyl compounds in 5 mol dm−3 lithium perchlorate–diethyl ether medium
  作者：S. Sankararaman、J. E. Nesakumar

  DOI：10.1039/a905619j

  日期：——

  Epoxides from α,β-unsaturated ketones undergo highly chemo- and regioselective rearrangement to 1,3-dicarbonyl compounds in 5 mol dm–3 lithium perchlorate–diethyl ether medium by a 1,2-migration of the carbonyl group at ambient conditions.

  从α环氧化物，β不饱和酮经历高度化疗和区域选择性重排1,3-二羰基化合物中的5摩尔分米-3通过羰基的在环境条件下的1,2-迁移高氯酸锂-乙醚平台。
• New mandelic acid derivatives and their use as thrombin inhibitors
  申请人：Inghardt Tord

  公开号：US20070218136A1

  公开（公告）日：2007-09-20

  There is provided a compound of formula (I) wherein R a , R 1 , R 2 , Y and R 3 have meanings given in the description and pharmaceutically-acceptable derivatives (including prodrugs) thereof, which compounds and derivatives are useful as, or are useful as prodrugs of, competitive inhibitors of trypsin-like proteases, such as thrombin, and thus, in particular, in the treatment of conditions where inhibition of thrombin is required (e.g., thrombosis) or as anticoagulants.

  提供了一种化合物，其化学式为（I），其中Ra，R1，R2，Y和R3具有描述中给出的含义以及其药物可接受的衍生物（包括前药），这些化合物和衍生物可用作竞争性蛋白酶抑制剂，如凝血酶，因此特别用于治疗需要抑制凝血酶的情况（例如血栓形成）或作为抗凝剂。
• Mandelic acid derivatives and their use as thrombin inhibitors
  申请人：Inghardt Tord

  公开号：US20080090800A1

  公开（公告）日：2008-04-17

  There is provided a compound of formula (I) wherein R a , R 1 , R 2 , Y and R 3 have meanings given in the description and pharmaceutically-acceptable derivatives (including prodrugs) thereof, which compounds and derivatives are useful as, or are useful as prodrugs of, competitive inhibitors of trypsin-like proteases, such as thrombin, and thus, in particular, in the treatment of conditions where inhibition of thrombin is required (e.g., thrombosis) or as anticoagulants.

  提供了一个化合物的公式（I），其中Ra，R1，R2，Y和R3具有描述中给出的含义，以及其药学上可接受的衍生物（包括前药），这些化合物和衍生物可用作具有竞争性的胰蛋白酶类蛋白酶抑制剂的作用，例如凝血酶，因此特别适用于治疗需要抑制凝血酶的情况（例如血栓形成）或作为抗凝剂。
• NEW MANDELIC ACID DERIVATIVES AND THEIR USE AS THROMBIN INHIBITORS
  申请人：INGHARDT Tord

  公开号：US20100087651A1

  公开（公告）日：2010-04-08

  There is provided a compound of formula (I) wherein R a , R 1 , R 2 , Y and R 3 have meanings given in the description and pharmaceutically-acceptable derivatives (including prodrugs) thereof, which compounds and derivatives are useful as, or are useful as prodrugs of, competitive inhibitors of trypsin-like proteases, such as thrombin, and thus, in particular, in the treatment of conditions where inhibition of thrombin is required (e.g., thrombosis) or as anticoagulants.

  提供了一个式子为（I）的化合物，其中Ra，R1，R2，Y和R3具有描述中给出的含义，以及其药学上可接受的衍生物（包括前药），这些化合物和衍生物有用作为或有用作为蛋白酶类似物的竞争性抑制剂，如凝血酶，并因此在治疗需要抑制凝血酶的情况（例如血栓形成）或作为抗凝剂方面特别有用。
• Fungicidal pyrazoles, pyrazolines and tetrahydropyridazines
  申请人：E.I. DU PONT DE NEMOURS AND COMPANY

  公开号：EP0515041A2

  公开（公告）日：1992-11-25

  Fungicidal compounds useful e.g. for plant protection have the formula : or wherein : A is a heterocyclic group ; G is optionally substituted quinazolinyl ; E is H ; halogen, or an organic group ; n is 1, 2 or 3 R1 is H, halogen, cyano or an organic group ; R2 is H, cyano or an organic group ; and R23 is H or an organic group.

  用于植物保护等的杀菌化合物的化学式为......： 或 其中： A 是杂环基团 G 是任选取代的喹唑啉基； E 是 H、卤素或有机基团； n 是 1、2 或 3 R1 是 H、卤素、氰基或有机基团； R2 是 H、氰基或有机基团；以及 R23 是 H 或有机基团。