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N-叔丁基-2-硝基苯胺 | 28458-45-9

中文名称
N-叔丁基-2-硝基苯胺
中文别名
——
英文名称
N-(tert-butyl)-2-nitroaniline
英文别名
N-tert-Butyl-2-nitroaniline
N-叔丁基-2-硝基苯胺化学式
CAS
28458-45-9
化学式
C10H14N2O2
mdl
MFCD16170799
分子量
194.233
InChiKey
HIGVOOQGROZGET-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    80-82 °C(Press: 0.05 Torr)
  • 密度:
    1.140±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    3.2
  • 重原子数:
    14
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.4
  • 拓扑面积:
    57.8
  • 氢给体数:
    1
  • 氢受体数:
    3

安全信息

  • 海关编码:
    2921420090

SDS

SDS:a899a0b16ffaffc36e7b4ae69bc26713
查看
Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: N-tert-Butyl-2-nitroaniline
Synonyms:

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

Section 3. Composition/information on ingredients.
Ingredient name: N-tert-Butyl-2-nitroaniline
CAS number: 28458-45-9

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.

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.

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.

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:

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.

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: C10H14N2O2
Molecular weight: 194.2

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.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

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.

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

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.


SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    N-叔丁基-2-硝基苯胺 在 ammonium chloride 、 铁粉 作用下, 以 丙醇 为溶剂, 以68%的产率得到N1-(叔丁基)苯-1,2-二胺
    参考文献:
    名称:
    单线态和三线态氮烯的竞争环化。第9部分。2-(2-硝基苯基)-苯并噻唑和-苯并咪唑
    摘要:
    通过相应硝基化合物的脱氧作用或相关叠氮化物的热解或光解反应制得的2-(2-硝基苯基)苯并噻唑通过攻击苯并噻唑氮而得到吲唑并[3,2- b ]苯并噻唑。在(2-(2-硝基苯基)苯并咪唑中,类似的氮原子侵蚀使得苯并咪唑并吲唑具有良好的收率。但是,在苯并咪唑中有适当的1-取代基(例如Me或CHMe 2)时,三重态(通过苯乙酮敏化的光解作用或带有4-二甲氨基的叠氮化物的热分解产生)的腈优先攻击该取代基得到苯并咪唑并喹唑啉。
    DOI:
    10.1039/p19800002387
  • 作为产物:
    描述:
    2-硝基苯胺 以30%的产率得到
    参考文献:
    名称:
    Gage James R., Wagner Jill M., J. Org. Chem., 60 (1995) N 8, S 2613-2614
    摘要:
    DOI:
点击查看最新优质反应信息

文献信息

  • [EN] CRBN LIGANDS AND USES THEREOF<br/>[FR] LIGANDS CRBN ET LEURS UTILISATIONS
    申请人:KYMERA THERAPEUTICS INC
    公开号:WO2019140387A1
    公开(公告)日:2019-07-18
    The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of CRBN, and the treatment of CRBN-mediated disorders.
    本发明提供了化合物、其组合物以及使用这些化合物抑制CRBN并治疗CRBN介导的疾病的方法。
  • GSK-3BETA INHIBITOR
    申请人:Kori Masakuni
    公开号:US20110039893A1
    公开(公告)日:2011-02-17
    For the purpose of providing a GSK-3β inhibitor containing a 2-aminopyridine compound or a salt thereof or a prodrug thereof useful as an agent for the prophylaxis or treatment of a GSK-3β-related pathology or disease, the present invention provides a GSK-3β inhibitor containing a compound represented by the formula (IA): wherein each symbol is as defined in the specification. or a salt thereof or a prodrug thereof.
    为了提供一种含有2-氨基吡啶化合物或其盐或其前药的GSK-3β抑制剂,用作GSK-3β相关病理或疾病的预防或治疗剂,本发明提供了一种含有由下式(IA)表示的化合物的GSK-3β抑制剂: 其中每个符号如规范中定义。 或其盐或其前药。
  • Design and Syntheses of a Series of Novel Serotonin3 Antagonists.
    作者:Manabu HORI、Kenji SUZUKI、Takeshi YAMAMOTO、Fumio NAKAJIMA、Akio OZAKI、Hiroshi OHTAKA
    DOI:10.1248/cpb.41.1832
    日期:——
    serotonin and serotonin3 (5-HT3) antagonists using a two-dimensional grid template composed of regular hexagons, we deduced structural modification patterns from agonists to antagonists, and designed new 5-HT3 antagonist prototypes. Among them, 2-(4-methyl-1-piperazinyl)-1-butylbenzimidazole (6) was identified as a lead compound which has potent 5-HT3 antagonistic activity comparable to that of granisetron
    通过使用由规则六边形组成的二维网格模板对5-羟色胺和5-羟色胺(5-HT3)拮抗剂进行结构比较研究,我们推导了从激动剂到拮抗剂的结构修饰方式,并设计了新的5-HT3拮抗剂原型。其中,将2-(4-甲基-1-哌嗪基)-1-丁基苯并咪唑(6)鉴定为具有与格拉司琼相当的强5-HT3拮抗活性的先导化合物。我们使用定量构效关系方法优化了6的结构并选择了6-基-5--1-异丙基-2-(4-甲基-1-哌嗪基)苯并咪唑马来酸酯(69,KB-6933),最有效和长效的5-HT3拮抗剂之一,作为候选药物。
  • Syntheses and<sup>15</sup>N NMR Spectra of Iminodiaziridines - Ring-Expansions of 1-Aryl-3-iminodiaziridines to 1<i>H</i>- and 3a<i>H</i>-Benzimidazoles, 2<i>H</i>-Indazoles, and 5<i>H</i>-Dibenzo[<i>d</i>,<i>f</i>][1,3]diazepines
    作者:Helmut Quast、Karl-Heinz Ross、Gottfried Philipp、Manfred Hagedorn、Harald Hahn、Klaus Banert
    DOI:10.1002/ejoc.200900350
    日期:2009.8
    3-dihydro-3aH-benzimidazoles. Otherwise, 2-amino-1H-benzimidazoles and strongly fluorescent 3-amino-2H-indazoles, originating from rearrangements of the elusive 1-aryl-3-iminodiaziridines, predominate. N′,N″-Diaryl-N-hydroxyguanidine O-sulfonic acids give only rearranged products: a 2-amino-1H-benzimidazole and a 6-amino-5H-dibenzo[d,f][1.3]diazepine if aryl = phenyl, or a 2-imino-2,3-dihydro-3aH-benzimidazole
    基二氮丙啶是通过 (i) 用 N-氯胍叔丁醇钾进行 1,3-脱氯化氢合成的,由 N,N',N"-取代的次氯酸叔丁酯原位生成,以及 (ii) 碱介导的 1 ,3-从 N,N',N"-取代的羟基胍 O-磺酸中消除硫酸。在升高的温度下,(烷基亚基)二氮丙啶通过 1,3-移位、[2+1] 环消去反应得到异化物和二氮烯,以及开环消除反应得到亚烷基。N'-芳基-N-羟基胍O-磺酸提供(N-芳基亚基)二氮丙啶,但不提供1-芳基-3-亚基二氮丙啶,而是提供重排的异构体。含有全化叔丁基的前体得到重排产物,显示完全混乱。这表明 1-芳基-3-亚基二氮丙啶是中间体,可进行非常快速的简并价异构化。如果邻芳基位置被取代,则可获得高产率的(芳基亚基)二氮丙啶以及 2-亚基-2,3-二氢-3aH-苯​​并咪唑。否则,2-基-1H-苯并咪唑和强荧光 3-基-2H-吲唑,源自难以捉摸的 1-
  • Imidoyl dichlorides as new reagents for the rapid formation of 2-aminobenzimidazoles and related azoles
    作者:Julie A. Pollock、Sung Hoon Kim、John A. Katzenellenbogen
    DOI:10.1016/j.tetlet.2015.09.076
    日期:2015.10
    yields. The ability to incorporate various protecting groups makes the imidoyl dichloride reagent amenable to a large number of syntheses. The reagent is applied to the total synthesis of the 2-aminobenzimidazole containing carcinogen, 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP), from 2-chloro-3-nitropyridine in >60% yield in 6 steps.
    提出了在室温下有效合成五元和六元唑的试剂的开发。合成了多种取代的2-氨基苯并咪唑,收率良好至优异。掺入各种保护基的能力使亚酰二化物试剂适合于大量合成。该试剂可用于由> 60的2--3-硝基吡啶全合成含2-氨基苯并咪唑的致癌物2-基-1-甲基-6-苯基咪唑并[4,5- b ]吡啶(PhIP) 6个步骤中的%收率。
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同类化合物

(βS)-β-氨基-4-(4-羟基苯氧基)-3,5-二碘苯甲丙醇 (S,S)-邻甲苯基-DIPAMP (S)-(-)-7'-〔4(S)-(苄基)恶唑-2-基]-7-二(3,5-二-叔丁基苯基)膦基-2,2',3,3'-四氢-1,1-螺二氢茚 (S)-盐酸沙丁胺醇 (S)-3-(叔丁基)-4-(2,6-二甲氧基苯基)-2,3-二氢苯并[d][1,3]氧磷杂环戊二烯 (S)-2,2'-双[双(3,5-三氟甲基苯基)膦基]-4,4',6,6'-四甲氧基联苯 (S)-1-[3,5-双(三氟甲基)苯基]-3-[1-(二甲基氨基)-3-甲基丁烷-2-基]硫脲 (R)富马酸托特罗定 (R)-(-)-盐酸尼古地平 (R)-(-)-4,12-双(二苯基膦基)[2.2]对环芳烷(1,5环辛二烯)铑(I)四氟硼酸盐 (R)-(+)-7-双(3,5-二叔丁基苯基)膦基7''-[((6-甲基吡啶-2-基甲基)氨基]-2,2'',3,3''-四氢-1,1''-螺双茚满 (R)-(+)-7-双(3,5-二叔丁基苯基)膦基7''-[(4-叔丁基吡啶-2-基甲基)氨基]-2,2'',3,3''-四氢-1,1''-螺双茚满 (R)-(+)-7-双(3,5-二叔丁基苯基)膦基7''-[(3-甲基吡啶-2-基甲基)氨基]-2,2'',3,3''-四氢-1,1''-螺双茚满 (R)-(+)-4,7-双(3,5-二-叔丁基苯基)膦基-7“-[(吡啶-2-基甲基)氨基]-2,2”,3,3'-四氢1,1'-螺二茚满 (R)-3-(叔丁基)-4-(2,6-二苯氧基苯基)-2,3-二氢苯并[d][1,3]氧杂磷杂环戊烯 (R)-2-[((二苯基膦基)甲基]吡咯烷 (R)-1-[3,5-双(三氟甲基)苯基]-3-[1-(二甲基氨基)-3-甲基丁烷-2-基]硫脲 (N-(4-甲氧基苯基)-N-甲基-3-(1-哌啶基)丙-2-烯酰胺) (5-溴-2-羟基苯基)-4-氯苯甲酮 (5-溴-2-氯苯基)(4-羟基苯基)甲酮 (5-氧代-3-苯基-2,5-二氢-1,2,3,4-oxatriazol-3-鎓) (4S,5R)-4-甲基-5-苯基-1,2,3-氧代噻唑烷-2,2-二氧化物-3-羧酸叔丁酯 (4S,4''S)-2,2''-亚环戊基双[4,5-二氢-4-(苯甲基)恶唑] (4-溴苯基)-[2-氟-4-[6-[甲基(丙-2-烯基)氨基]己氧基]苯基]甲酮 (4-丁氧基苯甲基)三苯基溴化磷 (3aR,8aR)-(-)-4,4,8,8-四(3,5-二甲基苯基)四氢-2,2-二甲基-6-苯基-1,3-二氧戊环[4,5-e]二恶唑磷 (3aR,6aS)-5-氧代六氢环戊基[c]吡咯-2(1H)-羧酸酯 (2Z)-3-[[(4-氯苯基)氨基]-2-氰基丙烯酸乙酯 (2S,3S,5S)-5-(叔丁氧基甲酰氨基)-2-(N-5-噻唑基-甲氧羰基)氨基-1,6-二苯基-3-羟基己烷 (2S,2''S,3S,3''S)-3,3''-二叔丁基-4,4''-双(2,6-二甲氧基苯基)-2,2'',3,3''-四氢-2,2''-联苯并[d][1,3]氧杂磷杂戊环 (2S)-(-)-2-{[[[[3,5-双(氟代甲基)苯基]氨基]硫代甲基]氨基}-N-(二苯基甲基)-N,3,3-三甲基丁酰胺 (2S)-2-[[[[[((1S,2S)-2-氨基环己基]氨基]硫代甲基]氨基]-N-(二苯甲基)-N,3,3-三甲基丁酰胺 (2S)-2-[[[[[[((1R,2R)-2-氨基环己基]氨基]硫代甲基]氨基]-N-(二苯甲基)-N,3,3-三甲基丁酰胺 (2-硝基苯基)磷酸三酰胺 (2,6-二氯苯基)乙酰氯 (2,3-二甲氧基-5-甲基苯基)硼酸 (1S,2S,3S,5S)-5-叠氮基-3-(苯基甲氧基)-2-[(苯基甲氧基)甲基]环戊醇 (1S,2S,3R,5R)-2-(苄氧基)甲基-6-氧杂双环[3.1.0]己-3-醇 (1-(4-氟苯基)环丙基)甲胺盐酸盐 (1-(3-溴苯基)环丁基)甲胺盐酸盐 (1-(2-氯苯基)环丁基)甲胺盐酸盐 (1-(2-氟苯基)环丙基)甲胺盐酸盐 (1-(2,6-二氟苯基)环丙基)甲胺盐酸盐 (-)-去甲基西布曲明 龙蒿油 龙胆酸钠 龙胆酸叔丁酯 龙胆酸 龙胆紫-d6 龙胆紫