5-(3,4-二氯苯基)-5-氧代戊酸 | 168135-66-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 5-(3,4-二氯苯基)-5-氧代戊酸
• 英文名称: 4-(3,4-dichlorobenzoyl)butyric acid
• 英文别名: 5-(3,4-Dichlorphenyl)-4-oxopentansaeure；3,4-dichloro-δ-oxobenzenepentanoic acid；5-(3,4-Dichlorophenyl)-5-oxovaleric acid；5-(3,4-dichlorophenyl)-5-oxopentanoic acid
• CAS: 168135-66-8
• 化学式: C₁₁H₁₀Cl₂O₃
• mdl: MFCD02260868
• 分子量: 261.105
• InChiKey: XDNXUPLVNCSNBM-UHFFFAOYSA-N

物化性质

• 沸点：
  452.6±40.0 °C(Predicted)
• 密度：
  1.381±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 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：

  5-(3,4-二氯苯基)-5-氧代戊酸 在 氢氧化钾 、 potassium hydrogensulfate 、 lithium aluminium tetrahydride 、 肼 作用下， 以 乙醚 、 乙二醇 为溶剂， 反应 2.0h， 生成 2,3-Dichlor-6,7-dihydro-5H-benzocyclohepten
  参考文献：
  名称：

  Rosowsky,A. et al., Journal of Heterocyclic Chemistry, 1971, vol. 8, p. 789 - 795

  摘要：

  DOI：
• 作为产物：
  描述：

  戊二酸酐 、 邻二氯苯 生成 5-(3,4-二氯苯基)-5-氧代戊酸
  参考文献：
  名称：

  A Monoclonal Immunoassay for the Coplanar Polychlorinated Biphenyls

  摘要：

  Polychlorinated biphenyls (PCBs) are ubiquitous environmental pollutants with diverse toxic, teratogenic, reproductive, immunotoxic, and tumorigenic effects, Three of the least abundant of the 209 PCB isomers (congeners) are the most toxic and most difficult to quantify, These are 3,4,3',4'-tetrachlorobiphenyl, 3,4,3',4',5'-pentachlorobiphetayl, and 3,4,5,3',4',5'-hexachlorobiphenyl (IUPAC No, 77, 126, and 169, respectively), An immunizing hapten was designed to retain the 3,4,3',4' chlorine-substitution pattern and coplanarity characteristic of these toxic congeners, The optimal competitors for immunoassay were weaker binding distinctive single-ring fragments of the PCBs, A monoclonal antibody designated S2B1 was derived and used in direct (antibody-capture) competitive enzyme immunoassays (EIAs). The EIAs are highly specific for non-ortho-substituted congeners and do not recognize the more prevalent but much less toxic noncoplanar PCB congeners or 2,3,7,8-tetrachlorodibenzo-p-dioxin, 2,3,7,8-tetrachlorodibenzofuran, or dichlorobenzenes, Hapten and competitor design for this assay suggests a basis for development of sensitive EIAs for other classes of PCB congeners.

  DOI：

  10.1021/ac00117a003

文献信息

• Piperazine and homopiperazine compounds
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20030153556A1

  公开（公告）日：2003-08-14

  Compounds are provided having a piperazine or homopiperazine ring which are useful in the treatment of thrombosis.

  提供了具有哌嗪或同源哌嗪环的化合物，这些化合物在治疗血栓症方面很有用。
• IL-8 receptor antagonists
  申请人：Fournier Industrie et Sante

  公开号：US06605633B1

  公开（公告）日：2003-08-12

  The present invention relates to novel compounds which inhibit the action of CXC chemokines, such as IL-8, Gro, NAP-2, ENA-78 etc., on their receptors, to the process for their preparation and to their use for obtaining drugs. According to the invention, said compounds are novel indole derivatives selected from the group consisting of: i) the products of the formula  in which: X is a double bond —C═C— or a sulfur atom; R1 is a halogen, a nitro group, a trifluoromethyl group or a C1-C3 alkyl group; R2, R3 and R4 are each independently a hydrogen atom, a halogen, a C1-C3 alkyl group, a nitro group, a trifluoromethyl group or a cyano group, or R2 and R3 form a fused aromatic ring together with the aromatic ring to which they are attached; and n is equal to 2 or 3; and ii) esters of the compounds of formula I and addition salts of said compounds with a mineral or organic base.

  本发明涉及一种新颖的化合物，该化合物抑制CXC趋化因子（如IL-8、Gro、NAP-2、ENA-78等）对其受体的作用，涉及制备这些化合物的方法及它们用于获得药物的用途。根据本发明，所述化合物是选自以下组合的新型吲哚衍生物：i）式中的产物：其中：X为双键—C═C—或硫原子；R1为卤素、硝基、三氟甲基或C1-C3烷基；R2、R3和R4分别独立地为氢原子、卤素、C1-C3烷基、硝基、三氟甲基或氰基，或R2和R3与它们连接的芳香环一起形成一个融合的芳香环；n为2或3；以及ii）式I的化合物的酯和与矿物或有机碱形成的加合盐。
• Second-Layer Chiral Environment-Induced Steric Hindrance Enables Catalyst Conformation Lockdown in Enantioselective Hypervalent Iodine Organocatalysis
  作者：Xiaotao Zhang、Miaomiao Liu、Hao Ge、Zhipeng Zhang

  DOI：10.1021/acscatal.3c02018

  日期：2023.6.16

  A class of confined chiral hypervalent iodines have been designed and developed by incorporating two sterically demanding BINOL-derived units, which form the second-layer chiral environment, into the iodine-containing molecules to lock down the conformation of the catalyst and indirectly create a compact chiral environment around the active site. Good-to-excellent enantioselectivities have been achieved

  通过将两个空间要求高的 BINOL 衍生单元（形成第二层手性环境）结合到含碘分子中以锁定催化剂的构象并间接产生致密结构，设计和开发了一类受限手性高价碘活性位点周围的手性环境。这些催化剂在酮的 α-氧磺酰化（高达 97.5:2.5 er）和 5-oxo-5-arylpentanoic 酸氧化环化为 γ-丁内酯（高达 98:2）方面实现了良好至卓越的对映选择性呃），从而证明了这种策略在催化剂设计中的实用性。
• Treatment of aneurysms
  申请人：Georgia State University Research Foundation, Inc.

  公开号：US11376248B2

  公开（公告）日：2022-07-05

  The present invention provides methods for detecting and/or treating a subject having an aneurysm or at risk for developing an aneurysm. It has been discovered that a key metabolite of the kynurenine (Kyn) pathway, a major route for the metabolism of essential amino acid tryptophan (Trp) into nicotinamide adenine dinucleotide (NAD+), plays a critical role in the formation of aneurysms, for example abdominal aortic aneurysms. In particular, it has been discovered that 3-Hydroxyanthranilic acid (3-HAA), a product of kynureninase (KYNU), plays a causative role in the formation of aneurysms by, for example exerting pro-inflammatory effects on vascular smooth muscle cells. It has further been discovered that elevated levels of 3-HAA are indicative of the presence and/or progression of an aneurysm, and 3-HAA levels correlate with the size (aortic diameter) of the aneurysm.

  本发明提供了检测和/或治疗患有动脉瘤或有罹患动脉瘤风险的受试者的方法。现已发现，犬尿氨酸（Kyn）途径的一种关键代谢物--将必需氨基酸色氨酸（Trp）代谢为烟酰胺腺嘌呤二核苷酸（NAD+）的主要途径--在动脉瘤（例如腹主动脉瘤）的形成中起着关键作用。特别是，研究发现，3-羟基氨基苯甲酸（3-HAA）是犬尿苷酶（KYNU）的产物，通过对血管平滑肌细胞产生促炎作用等方式，在动脉瘤的形成过程中起着致病作用。研究进一步发现，3-HAA 水平的升高表明动脉瘤的存在和/或发展，3-HAA 水平与动脉瘤的大小（主动脉直径）相关。
• 5-cyano-1h-indole derivatives as antagonist of the inerleukine-8 receptors
  申请人：Barth Martine

  公开号：US20050100902A1

  公开（公告）日：2005-05-12

  The present invention relates to derivatives of 5-cyano-1H-indole of formula (I): in which R 1 , R 2 , X and n are as defined in claim 1, as well as to their pharmaceutically acceptable salts, solvates and hydrates. Pharmaceutical compositions containing them, as well as their use for the preparation of medicaments intended for the preventative or curative treatment of illnesses which are dependent upon the activation of the interleukin CXCR2 receptor and of the chemokines of the same family, are also subjects of the invention.

  本发明涉及式（I）的 5-氰基-1H-吲哚衍生物： 其中 R 1 , R 2 、X 和 n 如权利要求 1 所定义，以及它们的药学上可接受的盐、溶液和水合物。含有它们的药物组合物，以及它们在制备用于预防或治疗依赖于白细胞介素 CXCR2 受体和同族趋化因子激活的疾病的药物中的用途，也是本发明的主题。