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N-甲基-3-硝基苯磺酰胺 | 58955-78-5

中文名称
N-甲基-3-硝基苯磺酰胺
中文别名
——
英文名称
N-methyl-3-nitrobenzenesulfonamide
英文别名
——
N-甲基-3-硝基苯磺酰胺化学式
CAS
58955-78-5
化学式
C7H8N2O4S
mdl
MFCD00474673
分子量
216.218
InChiKey
FKHDGRMKIXBKNM-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

  • 熔点:
    110-114
  • 沸点:
    369.4±44.0 °C(Predicted)
  • 密度:
    1.423±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    0.2
  • 重原子数:
    14
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.142
  • 拓扑面积:
    100
  • 氢给体数:
    1
  • 氢受体数:
    5

安全信息

  • 危险品标志:
    Xi
  • 海关编码:
    2935009090

SDS

SDS:212d93357fd2dbd958ff72bd42025ab1
查看
Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: N-Methyl 3-nitrobenzenesulfonamide
Synonyms:

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

Section 3. Composition/information on ingredients.
Ingredient name: N-Methyl 3-nitrobenzenesulfonamide
CAS number: 58955-78-5

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: C7H8N2O4S
Molecular weight: 216.2

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, sulfur 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-甲基-3-硝基苯磺酰胺 在 palladium 10% on activated carbon 、 氢气 作用下, 以 甲醇 为溶剂, 以92%的产率得到N-甲基-3-氨基苯磺酰胺
    参考文献:
    名称:
    新型3-(喹啉-4-基氨基)苯磺酰胺作为碳酸酐酶同工型I和II抑制剂的合成及生物学评价
    摘要:
    抽象的 碳酸酐酶(CAs,EC 4.2.1.1)是涉及多种生物过程的关键金属酶。我们报告了合成和生物学评估的新系列的苯磺酰胺结合未/取代的乙基喹啉-3-羧酸酯部分。新合成的化合物在体外评估为胞质人(h)亚型hCA I和II的抑制剂。此处报道的喹啉在不同程度上均抑制了hCA I和II亚型:h CA I在0.966–9.091μM范围内被K I s抑制,而hCA II在0.083–3.594μM范围内被抑制。主7-氯-6- flouro取代sulphfonamide衍生物6E(ķ我 = 0.083μM)被证明是抑制hCA II活性最强的喹啉,而其次磺酰胺类似物未能抑制hCA II直至10μM,从而证实了主要的磺酰胺类作为锌结合基团的关键作用。 CA抑制活性。
    DOI:
    10.1080/14756366.2019.1652282
  • 作为产物:
    描述:
    methanamine hydrochloride salt3-硝基苯磺酰氯N,N-二异丙基乙胺 作用下, 以 四氢呋喃 为溶剂, 以82%的产率得到N-甲基-3-硝基苯磺酰胺
    参考文献:
    名称:
    [EN] METHODS FOR INHIBITING NECROPTOSIS
    [FR] MÉTHODES POUR INHIBER LA NÉCROPTOSE
    摘要:
    本发明涉及抑制坏死程序的方法;用于识别抑制坏死程序的化合物的筛选方法;以及用于抑制坏死程序的化合物,可能在治疗与失调坏死程序相关的疾病中有用。
    公开号:
    WO2015172203A1
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文献信息

  • Pyrazole compounds
    申请人:——
    公开号:US20030060453A1
    公开(公告)日:2003-03-27
    Pharmaceutical compositions and compounds are provided. The compounds of the invention demonstrate anti-proliferative activity, and may promote apoptosis in cells lacking normal regulation of cell cycle and death. In one embodiment of the invention, pharmaceutical compositions of the compounds in combination with a physiologically acceptable carrier are provided. The pharmaceutical compositions are useful in the treatment of hyperproliferative disorders, which disorders include tumor growth, lymphoproliferative diseases, angiogenesis. The compounds of the invention are substituted pyrazoles and pyrazolines.
    提供药物组合物和化合物。发明的化合物显示出抗增殖活性,并且可能促进缺乏正常细胞周期和死亡调控的细胞的凋亡。发明的一个实施例提供了化合物与生理可接受载体组合的药物组合物。该药物组合物可用于治疗过度增殖障碍,包括肿瘤生长、淋巴增殖性疾病、血管生成。发明的化合物是取代吡唑和吡唑啉。
  • Establishment of Heterolytic and Homolytic Y−NO<sub>2</sub> Bond Dissociation Energy Scales of Nitro-Containing Compounds in Acetonitrile:  Chemical Origin of NO<sub>2</sub> Release and Capture
    作者:Xin Li、Xiao-Qing Zhu、Fan Zhang、Xiao-Xiao Wang、Jin-Pei Cheng
    DOI:10.1021/jo702364a
    日期:2008.3.1
    The first heterolytic and homolytic N(O)−NO2 bond dissociation energy scales of three types Y−nitro (Y = N, O) compounds and corresponding radical anions in acetonitrile were established by using titration calorimetry combined with relevant electrochemical data through proper thermodynamic cycles.
    通过滴定量热法结合相关的电化学数据,通过适当的热力学方法,建立了三种Y-硝基(Y = N,O)化合物和相应的自由基阴离子在乙腈中的第一个杂合和均溶的N(O)-NO 2键解离能级周期。
  • [EN] COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS ET PROCÉDÉS
    申请人:GLAXOSMITHKLINE LLC
    公开号:WO2011056739A1
    公开(公告)日:2011-05-12
    Disclosed are compounds having formula (I), wherein R1, R2, R3, R4, Z1, Z2, Z3 and Z4 are as defined herein, and methods of making and using the same.
    揭示了具有化学式(I)的化合物,其中R1、R2、R3、R4、Z1、Z2、Z3和Z4如本文所定义,并且揭示了制备和使用这些化合物的方法。
  • NOVEL COMPOSITIONS OF MATTER AND PHARMACEUTICAL COMPOSITIONS
    申请人:PSILERA INC.
    公开号:US20210346347A1
    公开(公告)日:2021-11-11
    Pharmaceutical formulations of novel indole compounds and psilocybin analogs are manufactured, provided in novel oral, transdermal, and nasal pharmaceutical compositions for use to treat neurological, mood or abuse diseases and disorders.
    新型吲哚化合物和哌哗甲酸盐类药物的制剂被生产,提供在新型口服、经皮和鼻用制药组合物中,用于治疗神经系统、情绪或滥用疾病和障碍。
  • Sulfonyl amide inhibitors of calcium channel function
    申请人:Hangeland J. Jon
    公开号:US20050245535A1
    公开(公告)日:2005-11-03
    Compounds of formula I its stereoisomers, solvates, and salts, thereof, wherein: a, b, c, d, f, n, m and Ra are defined herein are are inhibitors of calcium channel function, and are useful in treating calcium channel-dependent disorders, including hypertension.
    化合物I的立体异构体、溶剂合物和盐类,其中:a、b、c、d、f、n、m和Ra的定义如下,是钙通道功能的抑制剂,并且在治疗依赖于钙通道的疾病,包括高血压方面具有用处。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
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mass
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ir
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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同类化合物

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