2-苯基苯并噁唑-5-胺 | 41373-37-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-苯基苯并噁唑-5-胺
• 中文别名: 2-苯-1,3-苯并恶唑-5-胺
• 英文名称: 5-amino-2-phenyl-1,3-benzoxazole
• 英文别名: 5-amino-2-phenylbenzoxazole；2-phenyl-5-aminobenzoxazole；2-Phenyl-1,3-benzoxazol-5-amine
• CAS: 41373-37-9
• 化学式: C₁₃H₁₀N₂O
• mdl: MFCD00453044
• 分子量: 210.235
• InChiKey: SUOXXPHZWVBJSY-UHFFFAOYSA-N

物化性质

• 熔点：
  150.5-153 °C
• 沸点：
  368.6±15.0 °C(Predicted)
• 密度：
  1.257±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  3.0
• 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

• 海关编码：
  2934999090
• 危险性防范说明：
  P264,P270,P280,P301+P312+P330,P305+P351+P338,P337+P313,P501
• 危险性描述：
  H302,H319
• 储存条件：
  储存条件：密封、干燥、避光，存放在2-8°C环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Phenyl-1,3-benzoxazol-5-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: 2-Phenyl-1,3-benzoxazol-5-amine
CAS number: 41373-37-9

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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: C13H10N2O
Molecular weight: 210.2

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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：

  2-苯基苯并噁唑-5-胺 在 copper(I) oxide 、 盐酸 、 sodium acetate 、 sodium nitrite 作用下， 以 乙二醇甲醚 为溶剂， 反应 8.5h， 生成 2-Imino-5-[(2-phenyl-1,3-benzoxazol-5-yl)methyl]-1,3-thiazolidin-4-one
  参考文献：
  名称：

  新型苯并恶唑2,4-噻唑烷二酮类作为有效的降血糖药。合成和结构活性关系。

  摘要：

  合成了一系列新的苯并恶唑2，4-噻唑烷二酮，并评估了遗传性肥胖和糖尿病黄色KK小鼠的降血糖活性。2-芳基甲基-和2-（杂芳基甲基）苯并恶唑衍生物显示出比已知的2,4-噻唑烷二酮衍生物例如西格列酮，曲格列酮和吡格列酮强得多的活性。还使用氨基苯酚2,4-噻唑烷二酮（11）作为关键中间体，建立了苯并恶唑2,4-噻唑烷二酮的简便合成方法。描述了该系列的合成和构效关系的细节。

  DOI：

  10.1248/cpb.45.1984
• 作为产物：
  描述：

  2,4-二硝基酚 在 盐酸 、 tin(ll) chloride 作用下， 生成 2-苯基苯并噁唑-5-胺
  参考文献：
  名称：

  Kym, Chemische Berichte, 1899, vol. 32, p. 1428

  摘要：

  DOI：

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Enantioselective 2-Alkylation of 3-Substituted Indoles with Dual Chiral Lewis Acid/Hydrogen-Bond-Mediated Catalyst
  作者：Zijun Zhou、Yanjun Li、Lei Gong、Eric Meggers

  DOI：10.1021/acs.orglett.6b03500

  日期：2017.1.6

  hydrogen bond formation. This new bifunctional chiral Lewis acid/hydrogen-bond-mediated catalyst permits the challenging enantioselective 2-alkylation of 3-substituted indoles with α,β-unsaturated 2-acyl imidazoles in up to 99% yield and with up to 98% enantiomeric excess at a catalyst loading of 2 mol %. As an application, the straightforward synthesis of a chiral pyrrolo[1,2-a]indole is demonstrated.

  手性金属双环金属化铱配合物将通过金属配位的亲电子活化与通过氢键形成的亲核活化结合在一起。这种新型的双功能手性路易斯酸/氢键介导的催化剂可实现具有α，β-不饱和2-酰基咪唑的3-取代吲哚的具有挑战性的对映选择性2-烷基化，产率最高可达99％，对映体过量可达98％。催化剂负载量为2摩尔％。作为一种应用，证明了手性吡咯并[1,2- a ]吲哚的直接合成。
• Novel anti-inflammatory and analgesic heterocyclic amidines that inhibit nitrogen oxide (NO) production
  申请人：Makovec Francesco

  公开号：US20050197331A1

  公开（公告）日：2005-09-08

  Heterocyclic amidines with anti-inflammatory and analgesic activity that inhibit nitrogen oxide production, of formula (I): in which: G 1 and G 2 are hydrogen, halogen, hydroxyl, C 1 -C 4 alkoxy, C 1 -C 4 alkyl, and an amidino substituent of formula Q, provided that, for each compound of formula (I), only one of the two substituents G 1 or G 2 is an amidino substituent of formula Q: and in which the substituents W, Y and X are combined to form 9- or 10-membered bicyclic heteroaromatic derivatives containing up to 2 hetero atoms in the same ring; and Z is an aryl or heteroaryl group, a linear or branched C 1 -C 6 alkyl or alkenyl chain, a C 1 -C 4 alkyl-aryl group or a C 1 -C 4 alkyl-heteroaryl group.

  含有抗炎和镇痛活性、抑制氮氧化物产生的杂环胺基化合物，化学式（I）如下：其中：G1和G2为氢、卤素、羟基、C1-C4烷氧基、C1-C4烷基和式为Q的胺基取代基，但对于化合物的每个化学式（I），G1或G2中仅有一个是式为Q的胺基取代基；其中取代基W、Y和X结合形成含有最多2个杂原子的同一环中的9-或10-成员双环杂芳衍生物；Z为芳基或杂芳基团、线性或支链状的C1-C6烷基或烯基链、C1-C4烷基-芳基团或C1-C4烷基-杂芳基团。
• MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS
  申请人：Sheth Urvi

  公开号：US20120309758A1

  公开（公告）日：2012-12-06

  The present invention relates to modulators of ATP-Binding Cassette (“ABC”) transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator, compositions thereof, and methods therewith. The present invention also relates to methods of treating ABC transporter mediated diseases using such modulators.

  本发明涉及调节ATP结合盒（“ABC”）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节蛋白，以及相关的组合物和方法。本发明还涉及使用这些调节剂治疗ABC转运蛋白介导的疾病的方法。
• Gould-Jacobs Reaction of 5- and 6-Amino-2-substituted Benzoxazoles. I. Reaction with Diethyl Ethoxymethylenemalonate
  作者：Dušan Ilavský、Katarína Heleyová、Jana Nádaská、Vladimír Bobošík

  DOI：10.1135/cccc19960268

  日期：——

  Reaction of 2-substituted 5- and 6-aminobenzoxazoles 1 and 2 with diethyl ethoxymethylenemalonate afforded the corresponding diethyl 3-N-(5- and 6-benzoxazolyl)aminomethylenemalonates 3 and 4. Under conditions of the Gould-Jacobs reaction, the compounds 3 gave a mixture of angularly and linearly annelated oxazolo[4,5-f]quinolones 5 and oxazolo[5,4-g]quinolones 6, and compounds 4 afforded a mixture of oxazolo[5,4-f]quinolones 7 and oxazolo[4,5-g]quinolones 8.

  2-取代-5-和6-氨基苯并噁唑醇1和2与乙基乙氧甲亚甲基丙二酸二乙酯反应，得到相应的乙基3-（5-和6-苯并噁唑基）氨基亚甲基丙二酸二乙酯3和4。在Gould-Jacobs反应条件下，化合物3生成角状和线性连接的噁唑并[4,5-f]喹啉酮5和噁唑并[5,4-g]喹啉酮6的混合物，而化合物4生成噁唑并[5,4-f]喹啉酮7和噁唑并[4,5-g]喹啉酮8的混合物。