4-(叔丁氧羰基)-4H-[1,4]恶嗪 | 943818-61-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪类
• 中文名称: 4-(叔丁氧羰基)-4H-[1,4]恶嗪
• 英文名称: 4-(tert-butoxycarbonyl)-4H-[1,4]oxazine
• 英文别名: tert-butyl 4H-1,4-oxazine-4-carboxylate；4-(tert-butoxycarbonyl)-[1.4]-oxazine；4-(tert-Butoxycarbonyl)-4H-1,4-oxazine；tert-butyl 1,4-oxazine-4-carboxylate
• CAS: 943818-61-9
• 化学式: C₉H₁₃NO₃
• 分子量: 183.207
• InChiKey: PPCHEWTVTUSSEB-UHFFFAOYSA-N

物化性质

• 沸点：
  234.0±40.0 °C(Predicted)
• 密度：
  1.128±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(叔丁氧羰基)-4H-[1,4]恶嗪 在 正丁基锂 、 sodium hydride 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 0.58h， 生成 spiro[cyclohexan-1,3'[1H,3H]oxazolo[4,3-c][1,4]oxazin]-1'-one
  参考文献：
  名称：

  Easy Access to New Heterocyclic Systems:  1,4-Oxazine and Substituted 1,4-Oxazines

  摘要：

  In the course of our investigations on the synthesis of new nitrogen heterocyclic derivatives, we were interested in the synthesis and study of new 1,4-oxazine rings. To this aim, the desired bisvinylphosphate was prepared from N-Boc morpholine-3,5-dione and was then engaged in palladium-catalyzed reactions (reduction, Suzuki, and Stille cross-coupling reactions). The 1,4-oxazine and its corresponding 3,5-disubstituted derivatives were obtained in fair to good yields and were then functionalized under anionic conditions.

  DOI：

  10.1021/jo070528n
• 作为产物：
  描述：

  4-(tert-butoxycarbonyl)-morpholine-3,5-dione 在 palladium diacetate 六甲基磷酰三胺 、 甲酸 、 双(三甲基硅烷基)氨基钾 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 乙二醇二甲醚 为溶剂， 反应 1.0h， 生成 4-(叔丁氧羰基)-4H-[1,4]恶嗪
  参考文献：
  名称：

  Easy Access to New Heterocyclic Systems:  1,4-Oxazine and Substituted 1,4-Oxazines

  摘要：

  In the course of our investigations on the synthesis of new nitrogen heterocyclic derivatives, we were interested in the synthesis and study of new 1,4-oxazine rings. To this aim, the desired bisvinylphosphate was prepared from N-Boc morpholine-3,5-dione and was then engaged in palladium-catalyzed reactions (reduction, Suzuki, and Stille cross-coupling reactions). The 1,4-oxazine and its corresponding 3,5-disubstituted derivatives were obtained in fair to good yields and were then functionalized under anionic conditions.

  DOI：

  10.1021/jo070528n

文献信息

• [EN] HETEROCYCLIC COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE KINASES
  申请人：ORIGENIS GMBH

  公开号：WO2012143143A1

  公开（公告）日：2012-10-26

  The present invention relates to novel compounds of formula (I) that are capable of inhibiting one or more kinases, especially SYK (Spleen Tyrosine Kinase), LRRK2 (Leucine-rich repeat kinase 2) and/or MYLK (Myosin light chain kinase) or mutants thereof. The compounds find applications in the treatment of a variety of diseases. These diseases include autoimmune diseases, inflammatory diseases, bone diseases, metabolic diseases, neurological and neurodegenerative diseases, cancer, cardiovascular diseases, allergies, asthma, alzheimer's disease, parkinson's disease, skin disorders, eye diseases, infectious diseases and hormone-related diseases.

  本发明涉及一种能够抑制一个或多个激酶，特别是SYK（脾酪氨酸激酶）、LRRK2（富含亮氨酸重复激酶2）和/或MYLK（肌球蛋白轻链激酶）或其突变体的化合物的新颖化合物（I）的公式。这些化合物在治疗各种疾病中发挥作用。这些疾病包括自身免疫疾病、炎症性疾病、骨疾病、代谢性疾病、神经和神经退行性疾病、癌症、心血管疾病、过敏、哮喘、阿尔茨海默病、帕金森病、皮肤疾病、眼部疾病、传染病和与激素相关的疾病。
• Drug conjugates
  申请人：Ojima Iwao

  公开号：US20050232928A1

  公开（公告）日：2005-10-20

  A compound having the formula Y-A-Z, wherein: A is a 5, 6, or 7 member ring that is monocyclic or is fused to 1 to 3 additional 4 to 8 member rings; wherein ring A and, independently, the fused additional rings are carbocyclic or heterocyclic, and saturated or unsaturated, wherein unsaturated rings are aromatic or non-aromatic; wherein Y and Z are substituents at adjacent positions on ring A; Y represents: Z represents: X and E represent O, S, or NR a or NR b ; each of a, b, c, d, e and f independently represents 0 or 1; a+c equals 0, 1, or 2; b+d equals 0, 1, or 2; a+b+c+d+e+f equals 1, 2, or 3; provided that when f is 1, then d is 1, and when d is 0, then f is 0; and when both e and b are 0, then neither R 1 nor R 1 is chloro or bromo; v represents 0 or 1, provided that when v is 0, then J is hydrogen, a metal ion, or a quaternary ammonium ion; and X is O and G is H; either G is hydrogen, a metal ion, a quaternary ammonium ion, lower alkyl, or comprised of a pharmaceutically active chemical compound or the precursor thereof; or X-G represents a carbonyl-activating group; J is lower alkyl, aryl, heteroaryl, omega-hydroxycarbonyl-(lower alkyl), omega-(lower alkoxy)carbonyl-(lower alkyl), omega-(X-G)-carbonyl-(lower alkyl) group, or comprised of a specific binding agent; and R a , R b , R 1 , R 2 , R 3 , R 4 are as defined in the specification.

  具有Y-A-Z分子式的化合物，其中：A是一个5、6或7成员环，可以是单环的，也可以与1至3个额外的4至8成员环融合；其中环A和额外融合的环独立地可以是碳环或杂环，饱和或不饱和，不饱和环可以是芳香的或非芳香的；其中Y和Z是环A上相邻位置的取代基；Y代表：Z代表：X和E代表O、S或NRa或NRb；a、b、c、d、e和f中的每一个独立地代表0或1；a+c等于0、1或2；b+d等于0、1或2；a+b+c+d+e+f等于1、2或3；条件是当f为1时，d为1，当d为0时，f为0；当e和b都为0时，R1和R1都不是氯或溴；v代表0或1，条件是当v为0时，J为氢、金属离子或季铵离子；X为O且G为H；G为氢、金属离子、季铵离子、低碳基，或由药用活性化学化合物或其前体组成；或者X-G代表一个羰基活化基团；J为低碳基、芳基、杂环基、ω-羟基羰基-(低碳基)、ω-(低烷氧基)羰基-(低碳基)、ω-(X-G)-羰基-(低碳基)基团，或由特异结合剂组成；而Ra、Rb、R1、R2、R3、R4如规范中所定义。
• 1,4-Oxazine
  作者：R. Alan Aitken、Kati M. Aitken、Philip G. Carruthers、Marc-Alexandre Jean、Alexandra M. Z. Slawin

  DOI：10.1039/c3cc47801g

  日期：——

  The fundamental heterocyclic compound 1,4-oxazine has been generated using FVP. It is the first parent heterocycle among all the possible isomeric oxazines, thiazines and their heavier atom analogues to be characterised spectroscopically, and is shown to exist in solution entirely as the 4H-isomer. X-ray structure determination of the N-Boc precursor shows significant deviations from theoretically predicted geometric parameters.

  使用FVP已经产生了基本的杂环化合物1,4-噁嗪。它是所有可能的异构噁嗪、噻嗪及其重原子类似物中第一个通过光谱学鉴定的母体杂环，并且被证明在溶液中完全以4H-异构体的形式存在。N-Boc前体的X射线结构测定显示与理论预测的几何参数存在显著偏差。
• DRUG CONJUGATES
  申请人：Ojima Iwao

  公开号：US20080139815A1

  公开（公告）日：2008-06-12

  A compound having the formula Y-A-Z, wherein: A is a 5, 6, or 7 member ring that is monocyclic or is fused to 1 to 3 additional 4 to 8 member rings; wherein ring A and, independently, the fused additional rings are carbocyclic or heterocyclic, and saturated or unsaturated, wherein unsaturated rings are aromatic or non-aromatic; wherein Y and Z are substituents at adjacent positions on ring A; Y represents: Z represents: X and E represent O, S, or NR a or NR b ; each of a, b, c, d, e and f independently represents 0 or 1; a+c equals 0, 1, or 2; b+d equals 0, 1, or 2; a+b+c+d+e+f equals 1, 2, or 3; provided that when f is 1, then d is 1, and when d is 0, then f is 0; and when both e and b are 0, then neither R 1 nor R 2 is chloro or bromo; v represents 0 or 1, provided that when v is 0, then J is hydrogen, a metal ion, or a quaternary ammonium ion, and X is O and G is H; either G is hydrogen, a metal ion, a quaternary ammonium ion, lower alkyl, or comprised of a pharmaceutically active chemical compound or the precursor thereof; or X-G represents a carbonyl-activating group; J is lower alkyl, aryl, heteroaryl, omega-hydroxycarbonyl-(lower alkyl), omega-(lower alkoxy)carbonyl-(lower alkyl), omega-(X-G)-carbonyl-(lower alkyl) group, or comprised of a specific binding agent; and R a , R b , R 1 , R 2 , R 3 , R 4 are as defined in the specification.

  化合物的化学式为Y-A-Z，其中：A是一个5、6或7个成员环，可以是单环或与1到3个其他4到8个成员环融合；其中，环A和独立的融合环均为碳环或杂环，饱和或不饱和，不饱和环为芳香或非芳香；Y和Z是环A上相邻位置的取代基；Y代表：Z代表：X和E代表O、S或NRa或NRb；a、b、c、d、e和f中的每一个都独立地表示0或1；a+c等于0、1或2；b+d等于0、1或2；a+b+c+d+e+f等于1、2或3；但当f为1时，则d为1，当d为0时，则f为0；当e和b都为0时，则R1和R2均不是氯或溴；v表示0或1，但当v为0时，则J为氢、金属离子或季铵离子，而X为O且G为H；G可以是氢、金属离子、季铵离子、低碳基或由药物活性化合物或其前体组成；或者X-G表示一个羰基活化基团；J是低碳基、芳基、杂环基、ω-羟基羧酸-(低碳基)、ω-(低烷氧基)羧酸-(低碳基)、ω-(X-G)-羧酸-(低碳基)基团，或由特定结合剂组成；Ra、Rb、R1、R2、R3、R4如说明书所定义。
• Nucleophilic Addition onto Methyl-4<i>H</i>-1,4-oxazine-3-carboxylate Moiety: Short Access to 1,4-Diazine Privileged Substructures
  作者：Elise Claveau、Isabelle Gillaizeau、Justyna Kalinowska-Tluscik、Pascal Bouyssou、Gérard Coudert

  DOI：10.1021/jo900291f

  日期：2009.4.3

  To determine the synthetic potential of the original 1,4-oxazine ring, which appears as a valuable building block for the synthesis of more complex derivatives, Michael-type nucleophilic additions were studied. According to the nature of the nucleophile, either acyclic or cyclic derivatives were isolated. In the presence of primary amines, a short and efficient access to diazinic hemiaminals was described.