4-氨基苯并噁唑 | 163808-09-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 4-氨基苯并噁唑
• 中文别名: 苯并[d]恶唑-4-胺
• 英文名称: benzo[d]oxazol-4-amine
• 英文别名: benzo[d]oxazole-4-amine；4-amino-benzoxazole；1,3-Benzoxazol-4-amine
• CAS: 163808-09-1
• 化学式: C₇H₆N₂O
• mdl: MFCD00973373
• 分子量: 134.137
• InChiKey: DXNCTLORAFZVGQ-UHFFFAOYSA-N

物化性质

• 熔点：
  77-79°
• 沸点：
  282.3±13.0 °C(Predicted)
• 密度：
  1.317±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090
• 危险性防范说明：
  P233,P260,P261,P264,P270,P271,P280,P301+P312,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P330,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,3-Benzoxazol-4-amine
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: 1,3-Benzoxazol-4-amine
CAS number: 163808-09-1

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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, refrigerated.
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: C7H6N2O
Molecular weight: 134.1

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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：

  4-氨基苯并噁唑 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以71 %的产率得到7-bromobenzo[d]oxazol-4-amine
  参考文献：
  名称：

  一种抗凋亡蛋白BCL-2抑制剂、药物组合物及其应用

  摘要：

  本发明公开了一种Bcl‑2蛋白凋亡诱导剂，还公开了该化合物以及包含该化合物的药物组合物在制备治疗与抗凋亡蛋白BCL‑2相关疾病如感染性疾病、免疫性疾病、炎性疾病和细胞增殖异常疾病药物中的应用。本发明化合物具有强效的BCL2/BAK阻断活性，可应用于治疗从抗凋亡蛋白BCL‑2抑制中获益的感染性疾病、免疫性疾病、炎性疾病或细胞增殖异常等疾病。

  公开号：

  CN116217566A
• 作为产物：
  描述：

  2-氨基-3-硝基苯酚 在 palladium 10% on activated carbon 、 氢气 、 对甲苯磺酸 作用下， 以 甲醇 、 甲苯 为溶剂， 130.0 ℃ 、275.8 kPa 条件下， 反应 1.03h， 生成 4-氨基苯并噁唑
  参考文献：
  名称：

  研究螯合磺胺类药物及其在金属蛋白酶抑制剂中的应用†

  摘要：

  基质金属蛋白酶抑制剂 (MMPi) 利用锌结合基团 (ZBG) 螯合催化性 Zn( II ) 离子，从而抑制酶。根据 Zn( II ) 离子传感器文献中的发现，我们之前报道了 MMP-2 的螯合磺酰胺抑制剂，其中一些显示出优于其他明胶酶 (MMP-9) 的选择性。在此，我们通过合成和筛选几个新的文库，极大地扩展了对螯合磺酰胺作为 MMP 抑制剂 (MMPi) 的研究2-苯基-7-磺胺苯并咪唑, 2-苯基-7-磺胺基苯并恶唑, 7-磺胺苯并咪唑, 7-磺胺基苯并恶唑， 和 2-(2-磺酰氨基苯基)-喹啉ZBG 衍生物。一种新型的微波辐射合成程序被用来快速有效地制备这些分子。为了更好地理解这些 ZBG 背后的配位化学，确定了具有几个第一排过渡金属的代表性分子的晶体结构，并考虑了配位偏好的差异。令人惊讶的是，只有具有 2-苯基-7-磺胺基苯并咪唑 ZBG 的化合物显示出对 MMP-2 的抑制，表明

  DOI：

  10.1039/c2dt12373h

文献信息

• Substituted 4-aryl-4h-pyrrolo[2,3-h]chromenes and analogs as activators of caspases and inducers of apoptosis and the use thereof
  申请人：Cai Xiong Sui

  公开号：US20060104998A1

  公开（公告）日：2006-05-18

  The present invention is directed to substituted 4H-chromenes and analogs thereof, represented by the Formula (I): wherein R 1 , R 3 -R 5 , A, D, Y and Z are defined herein. The present invention also relates to the discovery that compounds having Formula (I) are activators of caspases and inducers of apoptosis. Therefore, the activators of caspases and inducers of apoptosis of this invention can be used to induce cell death in a variety of clinical conditions in which uncontrolled growth and spread of abnormal cells occurs.

  本发明涉及被代替的4H-香豆素及其类似物，由式（I）表示：其中R1，R3-R5，A，D，Y和Z在此处定义。本发明还涉及发现具有式（I）的化合物是caspase的激活剂和凋亡诱导剂。因此，本发明的caspase激活剂和凋亡诱导剂可用于诱导在发生细胞不受控制生长和异常细胞扩散的各种临床状况中的细胞死亡。
• [EN] HETEROCYCLIC COMPOUNDS FOR MODULATING NR2F6<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES POUR LA MODULATION DE NR2F6
  申请人：TES PHARMA S R L

  公开号：WO2021170658A1

  公开（公告）日：2021-09-02

  The present disclosure relates to compounds capable of modulating the activity of NR2F6. The compounds of the disclosure may be used in methods for the prevention and/or the treatment of diseases and disorders associated with modulating NR2F6 activity.

  本公开涉及能够调节NR2F6活性的化合物。本公开的化合物可用于预防及/或治疗与调节NR2F6活性相关疾病和障碍的方法。
• ＺＮＦ１４３阻害活性を有する化合物およびその利用
  申请人：株式会社ヤクルト本社

  公开号：JP2016124812A

  公开（公告）日：2016-07-11

  【課題】ZNF143阻害効果を有する化合物並びにこれを含むZNF143阻害剤及び医薬組成物の提供。【解決手段】式（Ｉ）で表される化合物又はその塩並びにそれを含むZNF143阻害剤及びそれを有効成分とする医薬組成物。Ａ−Ｂ−Ｃ−Ｄ（Ｉ）［ＡはＨ、メチル基、ナフチル基、フェニル基又は含窒素複素環；Ｂは、であり、Ｃは、アミド結合又はＮとＯを含有する複素芳香環；Ｄは置換／未置換のフェニル基又は単環のＮ或いはＳを含む複素芳香環；Ｃ及びＤは共に、置換基を有していてもよい縮合複素環等］【選択図】図１

  提供具有ZNF143抑制作用的化合物以及包含该化合物的ZNF143抑制剂和药物组合物。通过式（I）表示的化合物或其盐，以及包含它的ZNF143抑制剂和以其为有效成分的药物组合物。A-B-C-D（I）[其中A为氢、甲基、萘基、苯基或含氮杂环；B为，C为，含有酰胺键或含氮和氧的复杂芳香环；D为取代/未取代的苯基或含有单环的N或S的复杂芳香环；C和D均可具有取代基，也可以是融合的复杂环等]【选图】图1
• TYK2 INHIBITORS AND USES THEREOF
  申请人：Nimbus Lakshmi, Inc.

  公开号：US20190031664A1

  公开（公告）日：2019-01-31

  The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders.

  本发明提供了化合物、其组合物以及使用这些化合物来抑制TYK2以及治疗TYK2介导的疾病的方法。
• [EN] AMIDOPYRIMIDONE DERIVATIVES<br/>[FR] DÉRIVÉS D'AMIDOPYRIMIDONE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021259815A1

  公开（公告）日：2021-12-30

  The present invention provides compounds of formula I or II: wherein X1, X3, R1, R2, R3, R4 and R5 are as described herein, as well as pharmaceutically acceptable salts thereof. Further the present invention is concerned with the manufacture of the compounds of formula I, pharmaceutical compositions comprising them and their use as medicaments.

  本发明提供了以下公式I或II的化合物：其中X1、X3、R1、R2、R3、R4和R5如本文所述，以及其药学上可接受的盐。此外，本发明涉及制备公式I的化合物、包含它们的药物组合物以及它们作为药物的用途。