tert-butyl 4-hydroxy-2,3,6-trimethylphenylcarbamate | 224450-46-8

• 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: tert-butyl 4-hydroxy-2,3,6-trimethylphenylcarbamate
• 英文别名: 4-(tert-butoxycarbonylamino)-2,3,5-trimethylphenol；tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
• CAS: 224450-46-8
• 化学式: C₁₄H₂₁NO₃
• 分子量: 251.326
• InChiKey: JEVIOGKIJOREOJ-UHFFFAOYSA-N

物化性质

• 沸点：
  326.1±42.0 °C(Predicted)
• 密度：
  1.113±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  58.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-hydroxy-2,3,6-trimethylphenylcarbamate 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 反应 8.0h， 生成 tert-butyl N-[4-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-2,3,6-trimethylphenyl]carbamate
  参考文献：
  名称：

  Discovery of (2S)-1-(4-Amino-2,3,5- trimethylphenoxy)-3-{4-[4-(4- fluorobenzyl)phenyl]-1-piperazinyl}-2- propanol Dimethanesulfonate (SUN N8075):  A Dual Na⁺ and Ca²⁺ Channel Blocker with Antioxidant Activity

  摘要：

  DOI：

  10.1021/jm000143w
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 4-氨基-2,3,5-三甲基苯酚 以 四氢呋喃 为溶剂， 反应 2.0h， 以96%的产率得到tert-butyl 4-hydroxy-2,3,6-trimethylphenylcarbamate
  参考文献：
  名称：

  Discovery of (2S)-1-(4-Amino-2,3,5- trimethylphenoxy)-3-{4-[4-(4- fluorobenzyl)phenyl]-1-piperazinyl}-2- propanol Dimethanesulfonate (SUN N8075):  A Dual Na⁺ and Ca²⁺ Channel Blocker with Antioxidant Activity

  摘要：

  DOI：

  10.1021/jm000143w

文献信息

• Arylpiperidinopropanol and arylpiperazinopropanol derivatives and pharmaceuticals containing the same
  申请人：Suntory Limited

  公开号：US06407099B1

  公开（公告）日：2002-06-18

  A compound having the formula (I) or its salt, hydrate, hydrate salt or solvate: wherein R1 to R4 independently represent H, halogen, OH, alkoxy, optionally substituted alkyl, aryl, or aralkyl group, R5 represents H, optionally substituted alkyl, aryl, or aralkyl group, E1 represents O, S, or —NR6, where R6 represents H, an optionally substituted alkyl, aryl, or aralkyl group, E2 represents O, S, or —NR7, where R7 represents H, an optionally substituted alkyl, aryl, or aralkyl group, A represents CH, C(OH), or N, X represents H, halogen, alkoxy, or an optionally substituted alkyl group, and Q represents an optionally substituted phenyl group, phenoxy, phenylmethyl, or cycloalkyloxy group, where when E1 represents O or S, E2 does not represent O or S, which has an action of suppressing the cytotoxic Ca2+ overload and lipid peroxidation and effective for pharmaceutical preparation for the alleviation and treatment of symptoms due to ischemic diseases, etc.

  一种具有化学式（I）或其盐、水合物、水合盐或溶剂络合物的化合物：其中R1至R4独立地代表H、卤素、OH、烷氧基、可选择地取代的烷基、芳基或芳基烷基，R5代表H、可选择地取代的烷基、芳基或芳基烷基，E1代表O、S或—NR6，其中R6代表H、可选择地取代的烷基、芳基或芳基烷基，E2代表O、S或—NR7，其中R7代表H、可选择地取代的烷基、芳基或芳基烷基，A代表CH、C(OH)或N，X代表H、卤素、烷氧基或可选择地取代的烷基，Q代表可选择地取代的苯基、苯氧基、苄基苯基或环烷氧基，其中当E1代表O或S时，E2不代表O或S，具有抑制细胞毒性Ca2+超载和脂质过氧化作用，并对缓解和治疗因缺血性疾病等症状而进行的药物制剂具有有效作用。
• Aminophenoxyacetamide derivatives and pharmaceutical composition containing thereof
  申请人：——

  公开号：US20030139447A1

  公开（公告）日：2003-07-24

  There is provided an aminophenoxyacetamide derivative of the formula (I): wherein, R 1 to R 4 are, independent from each other, hydrogen atom; optionally substituted alkyl group; E 1 is —NR 4 — and E 2 is oxygen atom or —NR 10 ; Q is group —X—Y—Q′ (X and Y are connecting bond; X is alkylene or alkenylene group, etc.; Y is selected from the groups consisting of C═O, NHC(═O), C(═O)NH, etc.; Q′ is hydrogen atom or pheny, pyridyl groups which may be substituted, etc.), or a pharmaceutically acceptable salt thereof. These compounds have neuroprotective effect by introducing the CalbindinD-28k, one of Ca 2+ -binding proteins. 11

  提供了一种氨基苯氧乙酰胺衍生物，其化学式为(I)：其中，R1至R4独立地为氢原子；可选择取代的烷基基团；E1为—NR4—，E2为氧原子或—NR10；Q为基团—X—Y—Q′（X和Y为连接键；X为烷基或烯基基团等；Y选自由C═O、NHC(═O)、C(═O)NH等组成的基团；Q′为氢原子或苯基、可取代的吡啶基团等），或其药学上可接受的盐。这些化合物通过引入钙结合蛋白之一的CalbindinD-28k具有神经保护作用。
• Arylipiperdinopropanol and arylipiperazinopropanol derivatives and pharmaceuticals containing the same
  申请人：Annoura Hirokazu

  公开号：US20050101610A1

  公开（公告）日：2005-05-12

  A compound having the formula (I) or its salt, hydrate, hydrate salt or solvate: wherein R 1 to R 4 independently represent H, halogen, OH, alkoxy, optionally substituted alkyl, aryl, or aralkyl group, R 5 represents H, optionally substituted alkyl, aryl, or aralkyl group, E 1 represents O, S, or —NR 6 , where R 6 represents H, an optionally substituted alkyl, aryl, or aralkyl group, E 2 represents O, S, or —NR 7 , where R 7 represents H, an optionally substituted alkyl, aryl, or aralkyl group, A represents CH, C(OH), or N, X represents H, halogen, alkoxy, or an optionally substituted alkyl group, and Q represents an optionally substituted phenyl group, phenoxy, phenylmethyl, or cycloalkyloxy group, where when E 1 represents O or S, E 2 does not represent O or S, which has an action of suppressing the cytotoxic Ca 2+ overload and lipid peroxidation and effective for pharmaceutical preparation for the alleviation and treatment of symptoms due to ischemic diseases, etc.

  化合物具有以下公式(I)或其盐，水合物，水合盐或溶剂化物： 其中，R1至R4独立地表示H，卤素，OH，烷氧基，可选择取代的烷基，芳基或芳基烷基，R5表示H，可选择取代的烷基，芳基或芳基烷基，E1表示O，S或-NR6，其中R6表示H，可选择取代的烷基，芳基或芳基烷基，E2表示O，S或-NR7，其中R7表示H，可选择取代的烷基，芳基或芳基烷基，A表示CH，C（OH）或N，X表示H，卤素，烷氧基或可选择取代的烷基，Q表示可选择取代的苯基，苯氧基，苯甲基或环烷氧基，其中当E1表示O或S时，E2不表示O或S，该化合物具有抑制细胞毒性Ca2+过载和脂质过氧化作用，并且对于缓解和治疗缺血性疾病症状等方面的制药制剂具有有效作用。
• Novel uracil derivatives and medicinal use thereof
  申请人：Isobe Yoshiaki

  公开号：US20060094737A1

  公开（公告）日：2006-05-04

  It is intended to provide an uracil derivative represented by the following general formula (I): (I) wherein X represents a group selected from among NHCO, NHCH 2 , CO, CONH and CH 2 NH; R 1 represents hydrogen or optionally substituted C 1-6 alkyl; R 2 represents a group of the following general formula (II) or (III): (II) (III) (wherein m is 0 or 1; n is an integer of from 1 to 3; Y represents OH or NH 2 ; and a dotted line shows a binding position), provided that when R 2 is a group of the general formula (III), X represents NHCO or NHCH 2 ; R 3 and R 4 independently represent each hydrogen or C 1-6 alkyl; and Ar represents phenyl substituted by C 1-6 alkyl at the o- and m-positions, optionally substituted heteroaryl or a bicyclic aromatic group; its pharmaceutically acceptable salt, and a remedy containing the above uracil derivative or its pharmaceutically acceptable salt as the active ingredient for, in particular, allergic diseases relating to a type IV allergic reaction, i.e., a novel compound useful in treating diseases in which a type IV allergic reaction participates and a remedy for allergic diseases containing the same as the active ingredient.

  本发明旨在提供一种尿嘧啶衍生物，其通式如下（I）：（I）其中X代表从NHCO、NHCH2、CO、CONH和CH2NH中选择的基团；R1代表氢或可选取代的C1-6烷基；R2代表下列通式（II）或（III）的基团：（II）（III）（其中m为0或1；n为1至3的整数；Y代表OH或NH2；虚线表示结合位置），但当R2为通式（III）的基团时，X代表NHCO或NHCH2；R3和R4独立地代表氢或C1-6烷基；Ar代表在o-和m-位取代C1-6烷基的苯基、可选取代的杂环芳基或双环芳基；其药学上可接受的盐，以及含有上述尿嘧啶衍生物或其药学上可接受的盐作为活性成分的治疗剂，特别是用于与IV型过敏反应相关的过敏性疾病的一种新型化合物，以及含有该化合物作为活性成分的过敏性疾病治疗剂。
• Aminophenoxyacetic acid derivatives and pharmaceutical composition containing thereof
  申请人：——

  公开号：US20040063748A1

  公开（公告）日：2004-04-01

  There is provided an aminophenoxyacetic acid derivative of the following formula (I): 1 wherein, R 1 , R 2 , R 3 and R 4 are, independent from each other, alkoxy group, alkyl group or aryl group, etc.; E 1 and E 2 are oxygen atom, sulfur atom, etc.; n is 0 to 5; X and Y are alkylene group, cycloalkylen group, or alkenylen group; Q is pheny group which may be substituted or benzoyl group, etc, or a pharmaceutically acceptable salt thereof. These compounds have neuroprotective effects by inducing calbindin D28Kd, one of Ca 2+ -binding proteins.

  提供了以下公式(I)的氨基苯氧乙酸衍生物：1其中，R1、R2、R3和R4独立地为烷氧基、烷基或芳基等；E1和E2为氧原子、硫原子等；n为0至5；X和Y为烷基、环烷基或烯基等；Q为苯基，可以是取代的苯基或苯甲酰基等，或其药学上可接受的盐。这些化合物通过诱导钙结合蛋白之一的钙调蛋白D28Kd具有神经保护作用。