3-(3-氧代丙基)苯甲酸乙酯 | 114837-81-9

• 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-(3-氧代丙基)苯甲酸乙酯
• 英文名称: ethyl 3-(3-oxopropyl)benzoate
• CAS: 114837-81-9
• 化学式: C₁₂H₁₄O₃
• 分子量: 206.241
• InChiKey: WDQKDAROHNRPOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  3-(3-氧代丙基)苯甲酸乙酯 在 sodium hydroxide 、 对甲苯磺酸 作用下， 以 甲醇 、 苯 为溶剂， 反应 3.5h， 生成 3-<2-(1,3-dioxolan-2-yl)ethyl>benzoic acid
  参考文献：
  名称：

  Preparation of functionalized trans-perhydroindans from substituted benzoic acids: reductive alkylation-halolactonization-free radical cyclization

  摘要：

  DOI：

  10.1021/jo00249a014
• 作为产物：
  描述：

  ethyl 3-(3-hydroxypropyl)benzoate 在 pyridinium chlorochromate 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以55%的产率得到3-(3-氧代丙基)苯甲酸乙酯
  参考文献：
  名称：

  Preparation of functionalized trans-perhydroindans from substituted benzoic acids: reductive alkylation-halolactonization-free radical cyclization

  摘要：

  DOI：

  10.1021/jo00249a014

文献信息

• 6-Membered heterocyclic compound and use thereof
  申请人：Shoda Motoshi

  公开号：US20070060590A1

  公开（公告）日：2007-03-15

  A compound represented by the general formula (I) or a salt thereof: [T represents oxygen atom and the like; V represents CH 2 and the like; R O1 to R O4 represent hydrogen atom and the like; A represents a linear alkylene group or linear alkenylene group having 2 to 8 carbon atoms and the like; D represents carboxyl group and the like; X represents ethylene group, trimethylene group and the like; E represents —CH(OH)— group and the like; and W represent —U 1 —(R W1 )(R W2 )—U 2 —U 3 group (U 1 represents a single bond, an alkylene group having 1 to 4 carbon atoms and the like; R W1 and R W2 represent hydrogen atom and the like; U 2 represents a single bond, an alkylene group having 1 to 4 carbon atoms and the like; and U 3 represent an alkyl group having 1 to 8 carbon atoms and the like), or a residue of a carbon ring or heterocyclic compound], which can be utilized as an active ingredient of medicaments effective for prophylactic and/or therapeutic treatment of skeletal diseases such as osteoporosis and fracture, glaucoma, ulcerative colitis and the like.

  由通用公式(I)表示的化合物或其盐： [T代表氧原子等；V代表CH2等；RO1至RO4代表氢原子等；A代表具有2至8个碳原子的线型亚烷基或线型亚烯基等；D代表羧基等；X代表亚乙基、亚丙基等；E代表—CH(OH)—基团等；W代表—U1—(RW1)(RW2)—U2—U3基团（U1代表单键、具有1至4个碳原子的亚烷基等；RW1和RW2代表氢原子等；U2代表单键、具有1至4个碳原子的亚烷基等；U3代表具有1至8个碳原子的烷基等），或碳环或杂环化合物的残基]，其可作为预防性和/或治疗性药物的有效成分，用于治疗骨骼疾病如骨质疏松症和骨折、青光眼、溃疡性结肠炎等。
• Cobalt‐Catalyzed Hydrogen‐Atom Transfer Induces Bicyclizations that Tolerate Electron‐Rich and Electron‐Deficient Intermediate Alkenes
  作者：Darius Vrubliauskas、Christopher D. Vanderwal

  DOI：10.1002/anie.202000252

  日期：2020.4.6

  hexafluoroisopropanol as the solvent. The process is presumably initiated by metal‐catalyzed hydrogen‐atom transfer (MHAT) to 1,1‐disubstituted or monosubstituted alkenes, and the reaction is remarkable for its tolerance of internal alkenes bearing either electron‐rich methyl or electron‐deficient nitrile substituents. Electron‐rich aromatic terminators are required in both cases. Terpenoid scaffolds

  开发了一种新型 Co II催化的多烯环化，该环化在六氟异丙醇作为溶剂中进行时特别有效。该过程可能是通过金属催化氢原子转移（MHAT）至1,1-二取代或单取代烯烃引发的，并且该反应因其对带有富电子甲基或缺电子腈取代基的内部烯烃的耐受性而引人注目。这两种情况都需要富电子芳香族终止剂。具有不同取代模式的萜类支架具有优异的非对映选择性，并制备了具有生物活性的C20氧化松香烷二萜鼠尾草醛以展示含腈产品的实用性。还提供了几个机械实验的结果，表明该过程的特点是 MHAT 诱导的自由基双环化和后期氧化以再生芳香族终止剂。
• Synthesis and Biological Activity of New 3-Hydroxy-3-methylglutaryl Coenzyme A (HMG-CoA) Synthase Inhibitors: 2-Oxetanones with a Side Chain Mimicking the Folded Structure of 1233A.
  作者：Hirokazu HASHIZUME、Hajime ITO、Kohji YAMADA、Hajime NAGASHIMA、Munefumi KANAO、Hiroshi TOMODA、Toshiaki SUNAZUKA、Hidetoshi KUMAGAI、Satoshi OMURA

  DOI：10.1248/cpb.42.512

  日期：——

  To mimic the folded side chain conformation of 1233A (1), which is a 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) synthase inhibitor, 1233A analogs with aromatic rings in the side chain were synthesized. The 2-oxetanone moiety was kept intact. Among 1233A and its synthetic analogs, trans-3-hydroxymethyl-4-[2-(7-methoxycarbonyl-1-naphthyl)ethyl]-2-oxetanone (23) showed the highest HMG-CoA synthase inhibitory activity in vitro. The structure-activity relationship at the side chain is discussed.

  为模拟1233A（1）的折叠侧链构象，该化合物是一种3-羟基-3-甲基戊二酰辅酶A（HMG-CoA）合酶抑制剂，合成了侧链含有芳环的1233A类似物。其中2-恶坦酮部分保持不变。在1233A及其合成类似物中，反式-3-羟甲基-4-[2-(7-甲氧羰基-1-萘基)乙基]-2-恶坦酮（23）显示了最高的HMG-CoA合酶体外抑制活性。讨论了侧链上的构效关系。
• Switchable Site-Selective Catalytic Carboxylation of Allylic Alcohols with CO₂
  作者：Manuel van Gemmeren、Marino Börjesson、Andreu Tortajada、Shang-Zheng Sun、Keisho Okura、Ruben Martin

  DOI：10.1002/anie.201702857

  日期：2017.6.1

  allylic alcohols has been developed in which CO2 is used with dual roles, both facilitating C-OH cleavage and as a C1 source. This protocol is characterized by its mild reaction conditions, absence of stoichiometric amounts of organometallic reagents, broad scope, and exquisite regiodivergency which can be modulated by the type of ligand employed.

  已经开发了烯丙醇的可切换的位点选择性催化羧化，其中CO 2具有双重作用，既促进C-OH裂解，又作为C 1来源。该方案的特点是反应条件温和，不存在化学计量数量的有机金属试剂，范围广，可以通过所用配体的类型调节的极好的区域差异。
• NOVEL N-SUBSTITUTED 5-HYDROXYPYROLLINDES AS INHIBITORS OF MDM2-P53 INTERACTIONS
  申请人：Liu Jin-Jun

  公开号：US20120149660A1

  公开（公告）日：2012-06-14

  There are provided compounds of formula I or a pharmaceutically acceptable salt thereof, wherein X, Y, R 1 , R 2 , R 3 , R 4 , R 5 are as defined herein. The compounds exhibit activity as anticancer agents.

  提供了化合物I的公式或其药用可接受的盐，其中X、Y、R1、R2、R3、R4、R5如本文所定义。这些化合物表现出抗癌剂的活性。