7-甲氧基-1H-苯并[d][1,3]噁嗪-2,4-二酮 | 128076-63-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 7-甲氧基-1H-苯并[d][1,3]噁嗪-2,4-二酮
• 中文别名: 7-甲氧基-1H-苯并[D][1,3]恶嗪-2,4-二酮
• 英文名称: 4-methoxyisatoic anhydride
• 英文别名: 7-methoxy-1H-benzo[d][1,3]oxazine-2,4-dione；7-methoxy-2H-benzo[d][1,3]oxazine-2,4(1H)-dione；7-methoxy-2H-3,1-benzoxazine-2,4(1H)-dione；7-methoxy-1H-3,1-benzoxazine-2,4-dione
• CAS: 128076-63-1
• 化学式: C₉H₇NO₄
• mdl: MFCD06658459
• 分子量: 193.159
• InChiKey: XAJRDVIVFVGXNN-UHFFFAOYSA-N

物化性质

• 密度：
  1.376±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  64.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 7-Methoxy-1h-benzo[d][1,3] oxazine-2,4-dione
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 7-Methoxy-1h-benzo[d][1,3] oxazine-2,4-dione
CAS number: 128076-63-1

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H7NO4
Molecular weight: 193.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  7-甲氧基-1H-苯并[d][1,3]噁嗪-2,4-二酮 在 碳酸氢铵 作用下， 以 1,4-二氧六环 为溶剂， 生成 2-氨基-4-甲氧基苄胺
  参考文献：
  名称：

  1,2,3-Benzotriazin-4-one衍生物对根结线虫的合成及杀线虫活性

  摘要：

  通过3-溴烷基-1,2,3-苯并三嗪-4-酮与2-氰基氨基-4-氧噻唑烷的钾盐反应，合成了一系列新的1,2,3-苯并三嗪-4-酮衍生物。碘化钾的存在。杀线虫试验在体内表明，它们中的一些表现出对所造成的黄瓜根结线虫病良好的防治效果南方根结线虫以10.0毫克的L的浓度，最高可达100％-1，表明1,2,3-苯并三-4-one衍生物可能是新型杀线虫剂的潜力。杀线虫活性受分子中取代基类型，取代位置和接头长度的组合影响。浓度为5.0和1.0 mg L –1时的抑制率数据还提供了具有高抑制活性的化合物。当在体外测试时，没有一个对隐孢霉菌有直接抑制作用。体内和体外数据之间显着差异的研究正在进行中。

  DOI：

  10.1021/acs.jafc.5b01762
• 作为产物：
  描述：

  间苯胺氢氟乙酰氯 在 sodium hydroxide 、 双氧水 作用下， 以 四氢呋喃 为溶剂， 反应 0.67h， 生成 7-甲氧基-1H-苯并[d][1,3]噁嗪-2,4-二酮
  参考文献：
  名称：

  Synthesis and Characterization of 3-Arylquinazolinone and 3-Arylquinazolinethione Derivatives as Selective Estrogen Receptor Beta Modulators

  摘要：

  On the basis of the stucture of genistein, a new series of 3-arylquinazolines was prepared and tested for their estrogen receptor (ER) alpha and beta affinities. 5,7-Dihydroxy-3 -(4-hydroxyphenyl)-4(3H)-quinazolinone (1aa) acts as an agonist on both ER subtypes. It has 62-fold higher binding affinity [IC50(ER beta) = 179 nM] and 38-fold higher functional potency in a transcription assay [EC50(ER beta) = 76 nM] with ER beta than with ER alpha, thus improving upon the selectivity of genistein. All of the analogues showed preferential binding affinity for ER. Many are also more potent in activating transcription by ER beta than by ER alpha. Transformation of the C=O functionality at position 4 into a C=S group provided 5,7-dihydroxy-3-(4-hydroxyphenyl)4(3H)-quinazolinethione (1ba), which acts as an agonist on both ER subtypes but has 56-fold higher binding affinity for ER beta over ER alpha [IC50(ER beta) = 47 nM] and 215-fold higher potency in the transcription assay [EC50(ER beta) = 13 nM]. These ER beta-selective compounds may represent valuable tools in understanding the differences in structure and biological function of ER beta and ER alpha.

  DOI：

  10.1021/jm0509389

文献信息

• [EN] NOVEL COMPOUNDS AS INHIBITORS OF DNA METHYLTRANSFERASES<br/>[FR] UTILISATION DE NOUVEAUX COMPOSÉS COMME INHIBITEURS D'ADN MÉTHYLTRANSFÉRASES
  申请人：FUNDACIÓN PARA LA INVESTIGACIÓN MÉDICA APLICADA

  公开号：WO2017085053A1

  公开（公告）日：2017-05-26

  It relates to the compounds of formula (I), or their pharmaceutically or veterinary acceptable salts, or their stereoisomers or mixtures thereof, wherein A, R1, R2, and R3 are as defined herein, which are inhibitors of one or more DNMTs selected from the group consisting of DNMT1, DNMT3A and DNMT3B. It also relates to pharmaceutical or veterinary compositions containing them, and to their use in medicine, in particular in the treatment and/or prevention of cancer, fibrosis and/or immunomodulation.

  它涉及公式（I）的化合物，或它们的药用或兽用可接受的盐，或它们的立体异构体或混合物，其中A，R1，R2和R3如本文所述定义，它们是选自DNMT1，DNMT3A和DNMT3B的一类或多类DNMT的抑制剂。它还涉及包含它们的药用或兽用组合物，以及它们在医学中的应用，特别是在治疗和/或预防癌症、纤维化和/或免疫调节方面的应用。
• Hepatitis C virus inhibitors
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US09527885B2

  公开（公告）日：2016-12-27

  Hepatitis C virus inhibitors having the general formula (I) are disclosed. Compositions comprising the compounds and methods for using the compounds to inhibit HCV are also disclosed.

  揭示了具有一般式（I）的丙型肝炎病毒抑制剂。还公开了包含这些化合物的组合物以及使用这些化合物抑制HCV的方法。
• Synthesis of Ring-Fused, N-Substituted 4-Quinolinones Using p<i>K</i>_a-Guided, Base-Promoted Annulations with Isatoic Anhydrides: Total Synthesis of Penicinotam
  作者：Muhammad M. Khalifa、Satish Chandra Philkhana、Jennifer E. Golden

  DOI：10.1021/acs.joc.9b02541

  日期：2020.1.17

  deprotonation susceptibility, such as tetramic and tetronic acids, cyclic 1,3-diketones, and cycloalkanones. Application to the synthesis of bioactive, pyrrolizine-fused 4-quinolinone, penicinotam 3, resulted in the most brief and highest yielding total synthesis of the alkaloid in three steps and a 36% overall yield.

  开发了一种使用等位酸酐和多种可烯化伙伴的阴离子环化策略，以提供80多种新型的环稠合N取代的4-喹啉酮，这是一种代表性不足的特权模板。确定了控制转化效率的多种因素，从而形成了可靠且可调谐的合成平台，适用于具有多种去质子化敏感性的多种底物，例如四甲酸和四氢代酸，环状1,3-二酮和环烷酮。应用于生物活性的吡咯烷嗪融合的4-喹啉酮青霉素3的合成中，生物碱的合成过程最简单，最高，分三步进行，总产率为36％。
• Hepatitis C Virus Inhibitors
  申请人：Hiebert Sheldon

  公开号：US20130115190A1

  公开（公告）日：2013-05-09

  Hepatitis C virus inhibitors having the general formula (I) are disclosed. Compositions comprising the compounds and methods for using the compounds to inhibit HCV are also disclosed.

  丙型肝炎病毒抑制剂具有通式（I）如下。还公开了包含这些化合物的组合物以及使用这些化合物抑制HCV的方法。
• [EN] SUBSTITUTED AMINOQUINOLONES AS DGKALPHA INHIBITORS FOR IMMUNE ACTIVATION<br/>[FR] AMINOQUINOLONES SUBSTITUÉES EN TANT QU'INHIBITEURS DE DGKALPHA POUR ACTIVATION IMMUNITAIRE
  申请人：BAYER AG

  公开号：WO2021105117A1

  公开（公告）日：2021-06-03

  The present invention covers aminoquinolone compounds of general formula (I), in which R1, R2, R3, R4, R5, R6, R7, R8 and n are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases, in particular of diacylglycerol kinase alpha regulated disorders, as a sole agent or in combination with other active ingredients.

  本发明涵盖了一般式(I)的氨基喹啉酮化合物，其中R1、R2、R3、R4、R5、R6、R7、R8和n如本文所定义，制备所述化合物的方法，用于制备所述化合物的中间化合物，包括所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗和/或预防疾病的药物组合物，特别是二酰基甘油激酶α调节性疾病，作为唯一药剂或与其他活性成分组合使用。