[3-chloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid | 1148-37-4

• 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: [3-chloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid
• 英文别名: <3-Chlor-4-(2-methylenbutyryl)phenoxy>essigsaeure；3-Chlor-4-<2-aethyl-acryloyl> phenoxyessigsaeure；3-Chlor-4-(2-methylen-butyryl)-phenoxyessigsaeure；3-Chlor-4-(2-ethyl-acryloyl)-phenoxyessigsaeure；4-(2-Methylenbutyryl)-3-chlorphenoxyessigsaeure；[3-Chlor-4-(2-methylenbutyryl)phenoxy]essigsaeure；2-[3-chloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
• CAS: 1148-37-4
• 化学式: C₁₃H₁₃ClO₄
• 分子量: 268.697
• InChiKey: LDYTZOXEYBFSEN-UHFFFAOYSA-N

物化性质

• 熔点：
  109-111 °C(Solv: cyclohexane (110-82-7); benzene (71-43-2))
• 沸点：
  442.4±45.0 °C(Predicted)
• 密度：
  1.264±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  [3-chloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid 在 氢溴酸 作用下， 以 乙醚 为溶剂， 生成 3-Chlor-4-<2-brommethyl-butyryl>-phenoxyessigsaeure
  参考文献：
  名称：

  (2-alkylidene acyl)phenoxy-and (2-alkylidene acyl)phenylmercaptocarboxylic acids

  摘要：

  公开号：

  US03255241A1
• 作为产物：
  描述：

  间氯苯氧乙酸 在 三氯化铝 、 potassium carbonate 作用下， 以 二硫化碳 为溶剂， 生成 [3-chloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid
  参考文献：
  名称：

  The synthesis of α,β-unsaturated carbonyl derivatives with the ability to inhibit both glutathione S-transferase P1-1 activity and the proliferation of leukemia cells

  摘要：

  Ethacrynic acid (EA), an alpha,beta-unsaturated carbonyl compound, is a glutathione S-transferase P1-1 (GSTP1-1) inhibitor. Twenty-one novel EA derivatives have been synthesized. The effects of these compounds on GSTP1-1 activity and on the proliferation of human leukemia HL-60 cells have been determined. Compounds with a halogen substitution at the 3'-position of the aromatic ring have greater inhibitory effects on GSTP1-1 activity than those of compounds with a methyl substitution there. Compounds with substitutions at both the 2'- and 3'-positions of the aromatic ring have more antiproliferative ability than those with one substitution at 3'-position. Esterification of the carboxyl group appears to increase the antiproliferative ability. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.01.037

文献信息

• Substituted (2,3-dihydro-4-(3-oxo-1-cyclohexen-1-yl)phenoxy) alkanoic
  申请人：Merck & Co., Inc.

  公开号：US04625047A1

  公开（公告）日：1986-11-25

  The invention relates to novel substituted [2,3-dihydro-4-(3-oxo-1-cyclohexen-1-yl)phenoxy]-alkanoic acids their derivatives and their salts. The compounds are useful for the treatment and prevention of injury to the brain and of edema due to head trauma, stroke (particularly ischemic), arrested breathing, cardiac arrest, Reye's syndrome, cerebral thrombosis, cerebral embolism, cerebral hemorrhage, cerebral tumors, encephalomyelitis, spinal cord injury, hydrocephalus, post-operative brain injury trauma, edema due to cerebral infections and various brain concussions.

  该发明涉及新型取代[2,3-二氢-4-(3-氧代-1-环己烯-1-基)苯氧基]-烷酸及其衍生物和盐。这些化合物可用于治疗和预防脑部损伤以及由头部创伤、中风（特别是缺血性中风）、呼吸停止、心脏骤停、莱伊氏综合征、脑血栓形成、脑栓塞、脑出血、脑肿瘤、脑脊髓炎、脊髓损伤、脑积水、术后脑损伤创伤、由脑部感染引起的水肿以及各种脑震荡所致的水肿。
• BE612755
  申请人：——

  公开号：——

  公开（公告）日：——
• WOLTERSDORF O. W. JR.; SOLMS S. J. DE; SCHULTZ E. M.; CRAGOE E. J. JR., J. MED. CHEM. <JMCM-AR>, 1977, 20, NO 11, 1400-1408
  作者：WOLTERSDORF O. W. JR.、 SOLMS S. J. DE、 SCHULTZ E. M.、 CRAGOE E. J. JR.

  DOI：——

  日期：——
• US4625047A
  申请人：——

  公开号：US4625047A

  公开（公告）日：1986-11-25
• (2-alkylidene acyl)phenoxy-and (2-alkylidene acyl)phenylmercaptocarboxylic acids
  申请人：MERCK &

  公开号：US03255241A1

  公开（公告）日：1966-06-07