o-hydroxy-2-phenethyl chloride | 113962-85-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: o-hydroxy-2-phenethyl chloride
• 英文别名: 2-chloroethylphenol；2-(2-Chloroethyl)phenol
• CAS: 113962-85-9
• 化学式: C₈H₉ClO
• 分子量: 156.612
• InChiKey: KOGNZHHFKMRHBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  o-hydroxy-2-phenethyl chloride 在 三甲基溴硅烷 作用下， 以 乙腈 为溶剂， 生成 2-(2-hydroxyphenyl)ethylphosphonic acid disodium salt
  参考文献：
  名称：

  Inhibition of 1-Deoxy-d-Xylulose-5-Phosphate Reductoisomerase by Lipophilic Phosphonates: SAR, QSAR, and Crystallographic Studies

  摘要：

  1-Deoxy-D-xylulose-5-phosphate reductoisomerase (DXR) is a novel target for developing new antibacterial (including antituberculosis) and antimalaria drugs. Forty-one lipophilic phosphonates, representing a new class of DXR inhibitors, were synthesized, among which 5-phenylpyridin-2-ylmethylphosphonic acid possesses the most activity against E. coli DXR (EcDXR) with a K-i of 420 nM. Structure-activity relationships (SAR) are discussed, which can be rationalized using our EcDXR:inhibitor structures, and a predictive quantitative SAR (QSAR) model is also developed. Since inhibition studies of DXR from Mycobacterium tuberculosis (MtDXR) have not been performed well, 48 EcDXR inhibitors with a broad chemical diversity were found, however, to generally exhibit considerably reduced activity against MtDXR. The crystal structure of a, MtDXR:inhibitor complex reveals the flexible loop containing the residues 198-208 has no strong interactions with the 3,4-dichlorophenyl group of the inhibitor, representing a structural basis for the reduced activity. Overall, these results provide implications in the future design and development of potent DXR inhibitors.

  DOI：

  10.1021/jm200363d
• 作为产物：
  描述：

  邻羟基苯乙醇 在 氯化亚砜 、 N,N-二甲基苯胺 作用下， 生成 o-hydroxy-2-phenethyl chloride
  参考文献：
  名称：

  Chuchani, Gabriel; Rotinov, Alexandra, Bulletin de la Societe Chimique de France, 1988, # 2, p. 322 - 324

  摘要：

  DOI：

文献信息

• 6,9-disubstituted 2-[trans-(4-aminocyclohexyl) amino] purines
  申请人：——

  公开号：US20030105098A1

  公开（公告）日：2003-06-05

  The present invention comprises 6-9-Disubstituted 2-[trans-(4-aminocyclohexyl]aminopurines that are useful in inhibiting cyclin dependent kinases, particularly cdk-2. The present invention also provides a method of preventing apoptosis in neuronal cells and a method of inhibiting the development of neoplasms.

  本发明涉及6-9-二取代的2- [转-（4-氨基环己基）]氨基嘌呤，其在抑制细胞周期依赖性激酶，特别是cdk-2方面具有用途。本发明还提供了一种预防神经细胞凋亡和抑制肿瘤发展的方法。
• 6,9-DISUBSTITUTED 2- TRANS-(4- AMINOCYCLOHEXYL) AMINO]PURINES
  申请人：Aventis Pharmaceuticals Inc.

  公开号：EP1056744B1

  公开（公告）日：2003-10-22
• JPH0733701A
  申请人：——

  公开号：JPH0733701A

  公开（公告）日：1995-02-03
• US4058566A
  申请人：——

  公开号：US4058566A

  公开（公告）日：1977-11-15
• US6479487B1
  申请人：——

  公开号：US6479487B1

  公开（公告）日：2002-11-12