1-(5-甲基-1H-吡唑-4-基)乙酮 | 105224-04-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-(5-甲基-1H-吡唑-4-基)乙酮
• 英文名称: 1-(3-methyl-1H-pyrazol-4-yl)ethanone
• 英文别名: 4-acetyl-3-methyl-1(2H)-pyrazole；4-acetyl-3-methylpyrazole；1-(3-methyl-1(2)H-pyrazol-4-yl)-ethanone；1-(3-Methyl-1(2)H-pyrazol-4-yl)-aethanon；1-(3-methyl-1H-pyrazol-4-yl)-ethanone；1-(5-Methyl-1H-pyrazol-4-yl)ethanone
• CAS: 105224-04-2
• 化学式: C₆H₈N₂O
• mdl: MFCD01569977
• 分子量: 124.142
• InChiKey: MITHGUSEVJOZDH-UHFFFAOYSA-N

物化性质

• 沸点：
  281.8±20.0 °C(Predicted)
• 密度：
  1.141±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  45.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933199090
• WGK Germany：
  3

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-(5-Methyl-1H-Pyrazol-4-Yl)Ethanone
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.
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
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
T Toxic R25
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
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 : 124,14 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
1-(5-Methyl-1H-Pyrazol-4-Yl)Ethanone
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
1-(5-Methyl-1H-Pyrazol-4-Yl)Ethanone
Xn, R22 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
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. Consult a physician.
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
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. 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
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
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, acute toxic Cat.3 / toxic hazardous materials or hazardous
materials causing chronic effects
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
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 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
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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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
Strong oxidizing agents
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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with
an afterburner and scrubber. 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: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (1-(5-Methyl-1H-Pyrazol-4-Yl)Ethanone)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (1-(5-Methyl-1H-Pyrazol-4-Yl)Ethanone)
IATA: Toxic solid, organic, n.o.s. (1-(5-Methyl-1H-Pyrazol-4-Yl)Ethanone)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
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
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H302 Harmful if swallowed.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
R25 Toxic if swallowed.
Further information
Copyright 2014 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.

反应信息

• 作为反应物：
  描述：

  1-(5-甲基-1H-吡唑-4-基)乙酮 在 一水合肼 作用下， 以 甲醇 为溶剂， 反应 15.0h， 以80%的产率得到4-acetyl-3-methylpyrazole azine
  参考文献：
  名称：

  5-乙酰基嘧啶在酸性介质中通过取代肼的作用而缩合为吡唑

  摘要：

  以前我们已经发现，两个5-乙酰基-4-甲基嘧啶可以被氨基胍盐酸盐转化成4-乙酰基-1-ami基-3-甲基吡唑基a盐二盐酸盐。该反应除了会导致与抗肿瘤药物MGBG密切相关的分子外，还指出了嘧啶环收缩为吡唑的新可能性。因此，我们试图研究将这种转化扩展到其他取代的肼的可能性，并更准确地定义该反应的条件以及制备新的潜在抗癌药。

  DOI：

  10.1002/jhet.5570230157
• 作为产物：
  描述：

  3-(甲氧基亚甲基)-2,4-戊二酮 以 氯仿 、 甲苯 为溶剂， 反应 10.0h， 生成 1-(5-甲基-1H-吡唑-4-基)乙酮
  参考文献：
  名称：

  Mitkidou, Sophia; Stephanidou-Stephanatou, Julia; Stephopoulou, Helen, Journal of Heterocyclic Chemistry, 1993, vol. 30, # 2, p. 441 - 444

  摘要：

  DOI：

文献信息

• NOVEL HETEROAROMATIC DERIVATIVES AND THEIR USE AS POSITIVE ALLOSTERIC MODULATORS OF METABOTROPIC GLUTAMATE RECEPTORS
  申请人：Boléa Christelle

  公开号：US20100144756A1

  公开（公告）日：2010-06-10

  The present invention relates to novel compounds of Formula (I), wherein X 1 , X 2 , X 3 , X 4 , Y 1 , Y 2 , Y 3 , Y 4 , M 1 , M 2 , M 3 , A m and B n are defined as in Formula (I); invention compounds are modulators of metabotropic glutamate receptors—subtype 4 (“mGluR4”) which are useful for the treatment or prevention of central nervous system disorders as well as other disorders modulated by mGluR4 receptors. The invention is also directed to pharmaceutical compositions and the use of such compounds in the manufacture of medicaments, as well as to the use of such compounds for the prevention and treatment of such diseases in which mGluR4 is involved.

  本发明涉及式（I）的新化合物，其中X1、X2、X3、X4、Y1、Y2、Y3、Y4、M1、M2、M3、Am和Bn如式（I）中所定义；该发明化合物是代谢型谷氨酸受体亚型4（“mGluR4”）的调节剂，对于治疗或预防中枢神经系统疾病以及其他受mGluR4受体调节的疾病具有用处。 该发明还涉及制药组合物以及利用这些化合物制造药物的用途，以及利用这些化合物预防和治疗mGluR4参与的疾病的用途。
• [EN] HETEROARYL COMPOUNDS USEFUL AS RAF KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROARYLES UTILES EN TANT QU'INHIBITEURS DE KINASE RAF
  申请人：BIOGEN IDEC INC

  公开号：WO2010078408A1

  公开（公告）日：2010-07-08

  The present invention provides compounds of formula (I) useful as inhibitors of Raf protein kinase. The present invention also provides compositions thereof, and methods of treating Raf -mediated diseases.

  本发明提供了一种化合物，其化学式为（I），可用作Raf蛋白激酶的抑制剂。本发明还提供了这些化合物的组合物，以及治疗Raf介导疾病的方法。
• Use of activated enol ethers in the synthesis of pyrazoles: reactions with hydrazine and a study of pyrazole tautomerism
  作者：Denisa Tarabová、Stanislava Šoralová、Martin Breza、Marek Fronc、Wolfgang Holzer、Viktor Milata

  DOI：10.3762/bjoc.10.70

  日期：——

  Activated enol ethers derived from esters or the dinitrile of malonic acid, or from pentane-2,4-dione were treated with hydrazine hydrate. The structures of the obtained products - pyrazoles 5 - were studied with a focus on tautomerism and supramolecular structure. A reverse addition of the reagents led to the isolation of two novel products, namely bis-enehydrazines 6 with an unsymmetrical arrangement

  用水合肼处理衍生自丙二酸的酯或二腈或戊烷-2,4-二酮的活化烯醇醚。研究了所得产物——吡唑 5——的结构，重点是互变异构和超分子结构。试剂的反向添加导致两种新产品的分离，即双烯肼 6 具有形式上等效的亚基的不对称排列。
• 4-AMINO-5-METHYLPYRAZOLE DERIVATIVES AND PROCESS FOR PRODUCTION THEREOF
  申请人：Sankyo Agro Company, Limited

  公开号：EP1580189A1

  公开（公告）日：2005-09-28

  The present invention relates to 4-amino-5-methylpyrazole derivatives represented by the following formula (I): (wherein R1 represents an isobutyl group, a cyclobutylmethyl group, a neopentyl group or the like) or a salt thereof, which are novel compounds being useful as synthetic intermediates of pharmaceuticals, agricultural chemicals or the like.

  本发明涉及以下式(I)所表示的4-氨基-5-甲基吡唑衍生物（其中R1表示异丁基基团、环丁基甲基基团、新戊基基团或类似物）或其盐，这些新化合物可用作药物、农药或类似物的合成中间体。
• FUNGICIDAL BICYCLIC PYRAZOLES
  申请人：Bisaha John Joseph

  公开号：US20100273775A1

  公开（公告）日：2010-10-28

  Disclosed are compounds of Formulae 1 and 1a, N-oxides, and salts thereof, wherein R 1 , R 1a , Y, and J are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula 1 and methods for controlling plant disease caused by a fungal pathogen comprising applying an effective amount of a compound or a composition of the invention. Further disclosed is a method for preparing compounds of Formula 1 from compounds of Formula 1a.

  本发明涉及公式1和1a的化合物、N-氧化物及其盐，其中R1、R1a、Y和J的定义见说明书。本发明还涉及含有公式1化合物的组合物以及用该发明的化合物或组合物控制由真菌病原体引起的植物病害的方法。本发明还涉及从公式1a化合物制备公式1化合物的方法。