2-甲基-5-硝基-N,N-二甲基苯磺酰胺 | 433695-36-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-甲基-5-硝基-N,N-二甲基苯磺酰胺
• 中文别名: N,N,2-三甲基-5-硝基苯磺酰胺
• 英文名称: BRL 50481
• 英文别名: N,N,2-trimethyl-5-nitrobenzenesulfonamide
• CAS: 433695-36-4
• 化学式: C₉H₁₂N₂O₄S
• mdl: MFCD03039912
• 分子量: 244.271
• InChiKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N

物化性质

• 熔点：
  65-67°C
• 沸点：
  391.1±52.0 °C(Predicted)
• 密度：
  1.334±0.06 g/cm3(Predicted)
• 溶解度：
  在DMSO中的溶解度为12 毫克/毫升

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  91.6
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : BRL 50481
CAS-No. : 433695-36-4
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No 1272/2008
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
Caution - substance not yet tested completely.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 5-Nitro-2,N,N-trimethylbenzenesulfonamide
Formula : C9H12N2O4S C9H12N2O4S
Molecular Weight : 244,27 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Sulphur oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 0,436
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

制备方法与用途

生物活性

BRL-50481 是一种新型的 PDE7 选择性抑制剂，其对 PDE7A、PDE7B、PDE4 和 PDE3 的 IC50 值分别为 0.15 μM、12.1 μM、62 μM 和 490 μM。

靶点

• IC50: 0.15 μM (PDE7A), 12 μM (PDE7B), 62 μM (PDE4), 490 μM (PDE3)

体外研究

BRL-50481 增加了 cAMP 内容（在 300 μM 浓度下为 IBMX 反应的 19.1±6.2%），但其效力相对较低。单独使用 BRL-50481 (30 μM) 并不能抑制增殖，但它可以显著增强 rolipram 的效果。BRL-50481 (30 μM) 对 IL-15 诱导的增殖没有影响，但能增强 rolipram 的抑制作用。

用 BRL-50481 (30 μM) 预处理人单核细胞，在所有测试浓度下仅自身具有约 2%~10% 的抑制 TNFα 输出的作用。BRL-50481 还能增强 PGE2 对 LPS 引起的 TNFα 释放的抑制作用。单独使用 BRL-50481 (30 μM) 对 κB 依赖性转录没有显著影响（抑制率为 5.6±1.9%），未能增强 rolipram 的效果（最大抑制率 52.9±2.7%，pIC30 值为 5.33±0.12）。在 PDE7A1 引起的单核细胞中，BRL-50481 能浓度依赖性地抑制 LPS 引发的 TNFα 释放（30 μM 浓度下 12 小时时点的抑制率为 21.7±1.6%）。

反应信息

• 作为反应物：
  描述：

  2-甲基-5-硝基-N,N-二甲基苯磺酰胺 在 palladium on activated charcoal 、 氢气 作用下， 生成 5-氨基-2,N,N-三甲基-苯磺酰胺
  参考文献：
  名称：

  Optical control of neuronal activity using a light-operated GIRK channel opener (LOGO)

  摘要：

  我们描述了可开关光受体激动剂LOGO的研发过程，该激动剂在黑暗中激活GIRK通道，并在长波紫外线照射下迅速失活。LOGO可用于光学沉默离体海马神经元的动作电位放电，并在体内表现出活性，以光依赖方式控制斑马鱼幼体的运动能力。

  DOI：

  10.1039/c5sc04084a
• 作为产物：
  描述：

  2-甲基-5-硝基苯磺酰氯 在 二甲胺 作用下， 以 甲醇 为溶剂， 以85%的产率得到2-甲基-5-硝基-N,N-二甲基苯磺酰胺
  参考文献：
  名称：

  Compounds and their use as PDE inhibitors

  摘要：

  本发明涉及某些苯磺酰胺及其作为PDE7抑制剂的用途。

  公开号：

  US20020156064A1

文献信息

• Triazole compounds that modulate Hsp90 activity
  申请人：Sun Lijun

  公开号：US20080176840A1

  公开（公告）日：2008-07-24

  The present invention relates to substituted triazole compounds and compositions comprising substituted triazole compounds. The invention further relates to methods of inhibiting the activity of Hsp90 in a subject in need thereof and methods for preventing or treating hyperproliferative disorders, such as cancer, in a subject in need thereof comprising administering to the subject a substituted triazole compound of the invention, or a composition comprising such a compound.

  本发明涉及替代三唑化合物和包含替代三唑化合物的组合物。该发明还涉及在需要的受试者中抑制Hsp90活性的方法，以及预防或治疗过度增殖性疾病，如癌症，的方法，包括向受试者施用本发明的替代三唑化合物或包含这种化合物的组合物。
• Optical control of neuronal activity using a light-operated GIRK channel opener (LOGO)
  作者：David M. Barber、Matthias Schönberger、Jessica Burgstaller、Joshua Levitz、C. David Weaver、Ehud Y. Isacoff、Herwig Baier、Dirk Trauner

  DOI：10.1039/c5sc04084a

  日期：——

  We describe the development of the photoswitchable agonistLOGO, which activates GIRK channels in the dark and is rapidly deactivated upon exposure to long wavelength UV irradiation.LOGOcan be used to optically silence action potential firing in dissociated hippocampal neurons and exhibits activityin vivo, controlling the motility of zebrafish larvae in a light-dependent fashion.

  我们描述了可开关光受体激动剂LOGO的研发过程，该激动剂在黑暗中激活GIRK通道，并在长波紫外线照射下迅速失活。LOGO可用于光学沉默离体海马神经元的动作电位放电，并在体内表现出活性，以光依赖方式控制斑马鱼幼体的运动能力。
• [EN] SUBSTRATE ADAPTOR INHIBITORS OF PRMT5 AND USES THEREOF<br/>[FR] INHIBITEURS D'ADAPTATEUR DE SUBSTRAT DE PRMT5 ET LEURS UTILISATIONS
  申请人：BROAD INST INC

  公开号：WO2022032144A1

  公开（公告）日：2022-02-10

  Provided herein are compounds that modulate PRTM5 activity. The compounds may inhibit the binding PRMT5 with a PRMT5 substrate adaptor. The compounds can modulate PRMT5 methyltransferase activity, modulate transcription of a gene regulated by PRMT5, modulate chromatin structure regulation, modulate cellular differentiation, and/or modulate mRNA splicing, e.g., by disrupting binding of PRMT5 with a PRMT5 substrate adaptor. Also provided are pharmaceutical compositions comprising the compounds, methods of modulating PRTM5 activity, and methods of treating disease (e.g., cancer) in a subject by administering a compound or composition described herein.

  本文提供了调节PRTM5活性的化合物。这些化合物可以抑制PRMT5与PRMT5底物适配器的结合。这些化合物可以调节PRMT5甲基转移酶活性，调节PRMT5调控的基因的转录，调节染色质结构调节，调节细胞分化，以及/或通过破坏PRMT5与PRMT5底物适配器的结合来调节mRNA剪接。此外，还提供了包含这些化合物的制药组合物，调节PRTM5活性的方法，以及通过给予本文所述的化合物或组合物治疗疾病（例如癌症）的方法。
• TRIAZOLE COMPOUNDS THAT MODULATE HSP90 ACTIVITY
  申请人：Sun Lijun

  公开号：US20110319447A1

  公开（公告）日：2011-12-29

  The present invention relates to substituted triazole compounds and compositions comprising substituted triazole compounds. The invention further relates to methods of inhibiting the activity of Hsp90 in a subject in need thereof and methods for preventing or treating hyperproliferative disorders, such as cancer, in a subject in need thereof comprising administering to the subject a substituted triazole compound of the invention, or a composition comprising such a compound.

  本发明涉及取代的三唑化合物和包含取代的三唑化合物的组合物。本发明还涉及在需要的主体中抑制Hsp90活性的方法以及预防或治疗过度增殖性疾病（如癌症）的方法，包括向主体中注射本发明的取代三唑化合物或包含这种化合物的组合物。
• Treatment of Addiction and Impulse-Control Disorders Using PDE7 Inhibitors
  申请人：OMEROS CORPORATION

  公开号：US20130267502A1

  公开（公告）日：2013-10-10

  This disclosure is directed to treatment of addictions and primary impulse-control disorders using phosphodiesterase 7 (PDE7) inhibitors, alone or in combination with other therapeutic agents.

  本公开涉及使用磷酸二酯酶7（PDE7）抑制剂，单独或与其他治疗药物联合治疗成瘾和原发性冲动控制障碍。