3-methyl-4-t-butyloxy-benzonitrile | 352616-29-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-methyl-4-t-butyloxy-benzonitrile
• 英文别名: 3-methyl-4-[(2-methylpropan-2-yl)oxy]benzonitrile
• CAS: 352616-29-6
• 化学式: C₁₂H₁₅NO
• 分子量: 189.257
• InChiKey: FZEIQILMUVTNPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-methyl-4-t-butyloxy-benzonitrile 、 N-溴代丁二酰亚胺(NBS) 在 偶氮二异丁腈 丁二酰亚胺 作用下， 以 四氯化碳 为溶剂， 反应 3.0h， 以gave 2.9 g (46%) of the title compound的产率得到3-bromomethyl-4-t-butyloxy-benzonitrile
  参考文献：
  名称：

  Factor xa inhibitors with aryl-amidines and derivatives, and prodrugs thereof

  摘要：

  本发明涉及一种含有芳基胺基化合物，特别是公式（1）所代表的胺基芳基环丙烷，胺基芳基甲基吡咯烷，胺基芳基苯，胺基芳基吡啶或胺基芳基丙氨酸的化合物，其为凝血酶酶（FXa）的抑制剂，其中所述化合物为药学上可接受的盐、前药、水合物、溶剂化物或其异构体。本发明还涉及包含所述化合物的制药组合物，以及将其用作抗凝剂药物治疗和预防血栓病的方法。

  公开号：

  US20030065176A1

文献信息

• GYRASE INHIBITORS
  申请人：Creighton Christopher J.

  公开号：US20130079323A1

  公开（公告）日：2013-03-28

  Novel gyrase inhibitors and related compositions and methods are useful for impeding bacterial growth. Compounds of Formula (I), are disclosed: Formula (I), wherein Y is N or CH; Z is N or CR 5 ; R 5 is H, a substituted or unsubstituted hydrocarbyl residue (1-3C) containing 0-2 heteroatoms selected from O, S and N, or is an inorganic residue; L is O, S, NR 7 , or CR 8 R 9 ; R 7 is H or C 1-3 alkyl; R 8 and R 9 are each independently H or C 1-3 alkyl; R 2 is H, a hydrocarbyl residue (1-40C) containing 0-10 heteroatoms selected from O, S and N optionally substituted with an inorganic residue; R 4 is H, an inorganic residue, or a hydrocarbyl residue (1-30C) containing 0-12 heteroatoms selected from O, S and N and containing 0-10 inorganic residues, wherein R 5 and R 4 together may join to form a fused ring; and R 6 is selected from the group consisting of H, C 1-5 alkyl, C 2-5 alkenyl, C 2-5 alkynyl, halo C 1-5 alkyl, halo C 2-5 alkenyl, halo C 2-5 alkynyl, C 1-5 hydroxyalkyl, C 1-5 alkyl chloride, C 2-5 alkenyl chloride, and C 2-5 alkynyl chloride; or a pharmaceutically-acceptable salt, ester, or prodrug thereof.

  新型螺旋酶抑制剂及相关组合物和方法，适用于阻碍细菌生长。其中公开了式（I）的化合物：式（I），其中Y为N或CH；Z为N或CR5；R5为H，含有0-2个来自O、S和N的杂原子的取代或未取代的碳氢基残基（1-3C），或为无机残基；L为O、S、NR7或CR8R9；R7为H或C1-3烷基；R8和R9各自独立地为H或C1-3烷基；R2为H，含有0-10个来自O、S和N的杂原子的碳氢基残基（1-40C），可选地取代为无机残基；R4为H、无机残基或含有0-12个来自O、S和N的杂原子和含有0-10个无机残基的碳氢基残基（1-30C），其中R5和R4可以共同形成融合环；R6选自H、C1-5烷基、C2-5烯基、C2-5炔基、卤代C1-5烷基、卤代C2-5烯基、卤代C2-5炔基、C1-5羟基烷基、C1-5氯代烷基、C2-5氯代烯基和C2-5氯代炔基的群；或其药学上可接受的盐、酯或前药。
• FACTOR Xa INHIBITORS WITH ARYL-AMIDINES AND DERIVATIVES, AND PRODRUGS THEREOF
  申请人：LG Chem Investment, Ltd.

  公开号：EP1254136A1

  公开（公告）日：2002-11-06
• EP1254136A4
  申请人：——

  公开号：EP1254136A4

  公开（公告）日：2005-06-01
• SPHINGOSINE KINASE INHIBITORS
  申请人：LYNCH Kevin R.

  公开号：US20170298032A1

  公开（公告）日：2017-10-19

  Sphingosine kinases are enzymes that catalyze the biosynthesis of sphingosine-1-phosphate. The invention provides compounds that are effective for inhibition of sphingosine kinase type 1, sphingosine kinase type 2, or both. Certain compounds are selective for sphingosine kinase type 2 relative to sphingosine kinase type 1. Compounds of the invention can be used in treatment of a range of diseases wherein increasing the level of sphingosine-1-phosphate in blood is medically indicated. Diseases that can be treated by administration of an effective dose of a compound of the invention include a neoplastic disease that involves excess vascular growth; macular degeneration or diabetic retinopathy; an allergic disease such as asthma, an inflammatory disease of the eye such as uveitis, scleritis, or vitritis; an inflammatory disease of the kidney; a fibrotic disease; atherosclerosis; or pulmonary arterial hypertension. A compound of the invention can be used to improve the integrity of a vascular barrier in a disease where the vascular barrier is disrupted, such as cancer or Alzheimer's disease.
• [EN] FACTOR Xa INHIBITORS WITH ARYL-AMIDINES AND DERIVATIVES, AND PRODRUGS THEREOF<br/>[FR] INHIBITEURS DU FACTEUR Xa CONTENANT DES ARYLAMIDINES ET DES DERIVES, ET PROMEDICAMENTS OBTENUS A PARTIR DESDITS INHIBITEURS
  申请人：LG CHEM INVESTMENT LTD

  公开号：WO2001055146A1

  公开（公告）日：2001-08-02

  The present invention relates to a compound with aryl-amidines, particularly amidinoaryl-cyclopropanes, amidinoarylmethyl-pyrroles, amidinoaryl-benzenes, amidinoaryl-pyridines, or amindonoaryl-alanines, represented by formula (1), a pharmaceutically acceptable salt, a prodrug, a hydrate, a solvate or an isomer thereof, which are inhibitors of coagulation enzyme, factor Xa (FXa). The present invention also relates to a pharmaceutical composition containing the compound, and a method of using the same as an anticoagulant agent for treatment and prevention of thrombosis disorders.