{3-[(4-甲基哌嗪-1-基)羰基]苯基}胺 | 160647-73-4

• 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: {3-[(4-甲基哌嗪-1-基)羰基]苯基}胺
• 中文别名: 3-[(4-甲基-1-哌嗪基)羰基]苯胺
• 英文名称: (3-aminophenyl)(4-methylpiperazin-1-yl)methanone
• 英文别名: (3-aminophenyl)-(4-methylpiperazin-1-yl)methanone
• CAS: 160647-73-4
• 化学式: C₁₂H₁₇N₃O
• mdl: MFCD09045556
• 分子量: 219.286
• InChiKey: ZULOTYWZYPALJU-UHFFFAOYSA-N

物化性质

• 沸点：
  410.0±40.0 °C(Predicted)
• 密度：
  1.167±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  49.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933599090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-[(4-Methyl-1-Piperazinyl)Carbonyl]Aniline
: CBR00281
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.

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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
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 219,29 g/mol
No components need to be disclosed according to the applicable regulations.

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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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting 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 vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
No special environmental precautions required.
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.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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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).
Control of environmental exposure
No special environmental precautions required.

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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- No data available
octanol/water
p) Auto-ignition 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
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
No data available
Hazardous decomposition products
In the event of fire: see section 5

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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 sensitisation
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
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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  {3-[(4-甲基哌嗪-1-基)羰基]苯基}胺 在 三甲基氯硅烷 作用下， 以 乙二醇甲醚 为溶剂， 生成 4-(4-methyl-2-(methylamino)thiazol-5-yl)-2-((3-(4-methylpiperazine-1-carbonyl)phenyl)amino)pyrimidine-5-carbonitrile
  参考文献：
  名称：

  Synthesis, structure–activity relationship and biological evaluation of 2,4,5-trisubstituted pyrimidine CDK inhibitors as potential anti-tumour agents

  摘要：

  A series of 2,4,5-trisubstituted pyrimidines have been synthesised and characterised, which exhibited potent CDK inhibition and anti-proliferative activities. The structure activity relationship is analysed and a rational for CDK9 selectivity is discussed. Compound 9s, possessing appreciable selectivity for CDK9 over other CDKs, is capable of activating caspase 3, reducing the level of Mcl-1 anti-apoptotic protein, and inducing cancer cell apoptosis. Crown Copyright (C) 2013 Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.08.052
• 作为产物：
  描述：

  间硝基苯甲酸 在 三乙基硅烷 、 草酰氯 、 palladium 10% on activated carbon 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 0.75h， 生成 {3-[(4-甲基哌嗪-1-基)羰基]苯基}胺
  参考文献：
  名称：

  [EN] HETEROCYCLYL COMPOUNDS AS MEK INHIBITORS
  [FR] COMPOSÉS HÉTÉROCYCLYLE EN TANT QU'INHIBITEURS DE MEK

  摘要：

  本公开涉及杂环芳基化合物作为MEK抑制剂。这些化合物包括公式(I)的杂环芳基化合物，它们的药用盐，与适当药物的组合以及其制剂。本公开还包括这些化合物的制备方法和它们在治疗方法中的应用。本公开所披露的化合物如下所示：

  公开号：

  WO2013136249A1

文献信息

• [EN] PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS<br/>[FR] PYRROLOTRIAZINES EN TANT QU'INHIBITEURS D'ALK ET DE JAK2
  申请人：CEPHALON INC

  公开号：WO2010071885A1

  公开（公告）日：2010-06-24

  The present invention provides a compound of formula (I) or a salt form thereof, wherein Q1, Q2, Q3, and Q4 are as defined herein. The compound of formula (I) has ALK and/or JAK2 inhibitory activity, and may be used to treat proliferative disorders.

  本发明提供了一种式（I）的化合物或其盐形式，其中Q1、Q2、Q3和Q4如本文所定义。式（I）的化合物具有ALK和/或JAK2抑制活性，并可用于治疗增殖性疾病。
• [EN] PEPTIDES, COMPOUNDS, COMPOSITIONS AND METHODS FOR INHIBITING SOX9 DIMERIZATION<br/>[FR] PEPTIDES, COMPOSÉS, COMPOSITIONS ET PROCÉDÉS POUR INHIBER LA DIMÉRISATION DE SOX9
  申请人：BROWN ARTHUR

  公开号：WO2021097552A1

  公开（公告）日：2021-05-27

  The present application provides SOX9 dimerization inhibitor compounds, compositions, and methods of use thereof. In certain aspects, the SOX9 dimerization inhibitor is a peptide comprising a portion of the SOX9 dimerization motif and a TAT protein to support cell entry which is c-terminal to the SOX9 dimerization motif as set forth in SEQ ID NO:3. In other aspects, the SOX9 dimerization inhibitor is a compound of the general formula I (The applicant is kindly asked to please insert chemical structure here) where one A is H and the other is: (please insert second chemical structure here), and the remaining substituents are as defined in the application.

  本申请提供SOX9二聚体化抑制剂化合物、组合物及其使用方法。在某些方面，SOX9二聚体化抑制剂是一种肽，包括SOX9二聚体化基序的一部分和一个TAT蛋白，用于支持细胞进入，该TAT蛋白位于SOX9二聚体化基序的C端，如序列号为3的SEQ ID中所述。在其他方面，SOX9二聚体化抑制剂是一种符合一般式I的化合物（申请人请在此处插入化学结构），其中一个A为H，另一个为：（请在此处插入第二个化学结构），其余取代基如申请中所定义。
• Pyrrolopyrimidine Compounds and Their Uses
  申请人：Brain Christopher Thomas

  公开号：US20090318441A1

  公开（公告）日：2009-12-24

  The present application describes organic compounds that are useful for the treatment, prevention and/or amelioration of diseases, particularly pyrrolopyrimidine compounds and derivatives are described which inhibit protein kinases. The organic compounds are useful in treating proliferative disease.

  本申请描述了对治疗、预防及/或改善疾病有用的有机化合物，特别是描述了抑制蛋白激酶的吡咯并嘧啶化合物及其衍生物。这些有机化合物在治疗增殖性疾病中是有用的。
• [EN] HETEROCYCLIC COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE KINASE
  申请人：NUVATION BIO INC

  公开号：WO2021003314A1

  公开（公告）日：2021-01-07

  Heterocyclic compounds as CDK4 or CDK6 or other CDK inhibitors are provided. The compounds may find use as therapeutic agents for the treatment of diseases and may find particular use in oncology.

  提供异环化合物作为CDK4或CDK6或其他CDK抑制剂。这些化合物可能作为治疗疾病的治疗剂，特别是在肿瘤学方面可能具有特殊用途。
• [EN] PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USE AS JANUS KINASE MODULATORS<br/>[FR] COMPOSÉS DE PYRROLOPYRIMIDINE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DES JANUS KINASES
  申请人：TARGEGEN INC

  公开号：WO2009049028A1

  公开（公告）日：2009-04-16

  Provided herein are pyrrolopyrimidine compounds of Formula (I) wherein R1 is a heteroaryl containing at least one S atom, and optionally substituted on a ring carbon by one, two, or three substituents each independently selected from the group consisting of : halo, hydroxyl, nitro, formyl, formamido, cyano, sulfonyl, carboxy, amino, amido, acylamino, carbamoyl, sulphamoyl, alkyl, alkenyl, CF3, ureido, alkynyl, alkoxy, alkanoyl, alkoxycarbonyl, carbaldehyde oxime, N -alkylsulphamoyl, N-alkylcarbamoyl, -OR13R11 or -R13R11; R2 is phenyl or pyridinyl, wherein R2 optionally substituted on a ring carbon by one, two, or three substituents each indenpendently selected from the group consisting of : halo, hydroxyl, cyano, nitro, formyl, formamido, carboxy, sulfonyl, amino, amido, -N- alkyl -amino, carbamoyl, sulphamoyl, CF3, ureido, alkyl, alkenyl, alkynyl, alkoxy, alkanoyl, alkoxycarbonyl, N-alkylsulphamoyl, N-alkylcarbamoyl, -OR11, -OR12R11, or -R12R11; and methods of making and using the same. Such compounds may be used in inflammatory or myeloproliferative disorders. The disclosure also provides for treating cancer.

  本文提供了通式(I)的吡咯并嘧啶化合物，其中R1是含有至少一个硫原子的杂芳基，并且任选地在芳环碳上被一个、两个或三个取代基取代，这些取代基独立地从以下基团中选择：卤素、羟基、硝基、甲酰基、甲酰胺基、氰基、磺酰基、羧基、氨基、酰胺基、酰氨基、氨基甲酰基、磺酰胺基、烷基、烯基、CF3、脲基、炔基、烷氧基、烷酰基、烷氧羰基、羧醛肟、N-烷基磺酰胺基、N-烷基氨基甲酰基、-OR13R11或-R13R11；R2是苯基或吡啶基，其中R2任选地在环碳上被一个、两个或三个取代基取代，这些取代基独立地从以下基团中选择：卤素、羟基、氰基、硝基、甲酰基、甲酰胺基、羧基、磺酰基、氨基、酰胺基、-N-烷基-氨基、氨基甲酰基、磺酰胺基、CF3、脲基、烷基、烯基、炔基、烷氧基、烷酰基、烷氧羰基、N-烷基磺酰胺基、N-烷基氨基甲酰基、-OR11、-OR12R11或-R12R11；以及其制备和使用方法。这些化合物可用于炎症性或骨髓增生性疾病。该披露还提供了用于治疗癌症的方法。