1-(氯乙酰基)-2-(三氟乙酰基)肼 | 762240-99-3

• 物质功能分类: 化学试剂 - 有机试剂 - 酰亚胺
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 1-(氯乙酰基)-2-(三氟乙酰基)肼
• 英文名称: N'-(2-chloroacetyl)trifluoroacetohydrazide
• 英文别名: N'-(chloroacetyl)-2,2,2-trifluoroacetohydrazide；N’-(chloroacetyl)-2,2,2-trifluoroacetohydrazide；1-(chloroacetyl)-2-(trifluoroacetyl)hydrazine；N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide
• CAS: 762240-99-3
• 化学式: C₄H₄ClF₃N₂O₂
• 分子量: 204.536
• InChiKey: DYKIVKLXFDNBMY-UHFFFAOYSA-N

物化性质

• 熔点：
  139 °C
• 沸点：
  300.0±42.0 °C(Predicted)
• 密度：
  1.523±0.06 g/cm3(Predicted)
• 溶解度：
  乙腈（少量溶解）、DMSO（少量溶解）、乙酸乙酯（少量溶解）、甲醇（少量溶解）

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2928000090
• 储存条件：
  应存于室温、密闭且干燥的环境中。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-(Chloroacetyl)-2-(Trifluoroacetyl)Hydrazine
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
Eye irritation (Category 2), H319
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
Xi Irritant R36
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)
H319 Causes serious eye irritation.
Precautionary statement(s)
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
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 : 204,53 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
1-(Chloroacetyl)-2-(Trifluoroacetyl)Hydrazine
Eye Irrit. 2; H319 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
1-(Chloroacetyl)-2-(Trifluoroacetyl)Hydrazine
Xi, R36 <= 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
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
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 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
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
impervious clothing, 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
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
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
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.
Eye Irrit. Eye irritation
H319 Causes serious eye irritation.
Full text of R-phrases referred to under sections 2 and 3
Xi Irritant
R36 Irritating to eyes.
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-(氯乙酰基)-2-(三氟乙酰基)肼 在 三氯氧磷 作用下， 以 乙腈 为溶剂， 以61 %的产率得到5-氯甲基-2-三氟甲基-1,3,4-噁二唑
  参考文献：
  名称：

  新型三唑并[4,3-a]吡嗪衍生物的合成及抗菌活性

  摘要：

  传染病对人类健康构成重大挑战，迫切需要开发具有优异抗菌活性的新型抗菌药物。合成了一系列新型三唑并[4,3-a]吡嗪衍生物，并利用熔点、1H和13C核磁共振波谱、质谱和元素分析等技术对其结构进行了表征。使用微肉汤稀释法评价所有合成的化合物的体外抗菌活性。在所有测试的化合物中，一些化合物对革兰氏阳性金黄色葡萄球菌和革兰氏阴性大肠杆菌菌株均表现出中等至良好的抗菌活性。特别是，化合物2e表现出优异的抗菌活性（MIC：对金黄色葡萄球菌的MIC为32 μg/mL，对大肠杆菌的MIC为16 μg/mL），与一线抗菌剂氨苄青霉素相当。此外，还初步研究了三唑并[4,3-a]吡嗪衍生物的构效关系。

  DOI：

  10.3390/molecules28237876
• 作为产物：
  描述：

  氯乙酰氯 在 肼 、 sodium hydroxide 作用下， 以 水 、 乙腈 为溶剂， 反应 4.17h， 生成 1-(氯乙酰基)-2-(三氟乙酰基)肼
  参考文献：
  名称：

  [EN] PROCESS FOR THE PREPARATION OF ENANTIOMERICALLY ENRICHED BETA AMINO ACID DERIVATIVES
  [FR] PROCEDE POUR LA PREPARATION DE DERIVES D'ACIDES AMINES BETA A ENRICHISSEMENT ENANTIOMERIQUE

  摘要：

  本发明涉及一种高效制备对映富集的β-氨基酸衍生物的过程，其中氨基未受保护。所得的手性β-氨基酸衍生物在生物活性分子的不对称合成中很有用。该过程包括在铑金属前体与手性单膦或双膦配体络合物的存在下对氨基未受保护的丙烯酸β-氨基或其衍生物进行对映选择性的氢化。

  公开号：

  WO2005097733A1

文献信息

• [EN] AMINOCYCLOHEXANES AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES<br/>[FR] AMINOCYCLOHEXANES EN TANT QU'INHIBITEURS DE DIPEPTIDYL PEPTIDASE-IV POUR LE TRAITEMENT OU LA PRÉVENTION DE DIABÈTES
  申请人：MERCK & CO INC

  公开号：WO2006009886A1

  公开（公告）日：2006-01-26

  The present invention is directed to novel substituted aminocyclohexanes which are inhibitors of the dipeptidyl peptidase-IV enzyme ('DPP-IV inhibitors') and which are useful in the treatment or prevention of diseases in which the dipeptidyl peptidase-IV enzyme is involved, such as diabetes and particularly Type 2 diabetes. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which the dipeptidyl peptidase-IV enzyme is involved.

  本发明涉及一种新型的取代氨基环己烷，它们是二肽基肽酶-IV酶（'DPP-IV抑制剂'）的抑制剂，并且在治疗或预防涉及二肽基肽酶-IV酶的疾病中具有用处，如糖尿病，特别是2型糖尿病。该发明还涉及包含这些化合物的药物组合物以及在预防或治疗涉及二肽基肽酶-IV酶的这类疾病中使用这些化合物和组合物。
• Oxyformamidates
  申请人：Imperial Chemical Industries Limited

  公开号：US04005097A1

  公开（公告）日：1977-01-25

  Compounds of the formula ##STR1## WHEREIN A is a linking group, X is an O--CO-- or --SO.sub.2 -- group and n is at least 2, are prepared from the corresponding N',N'-disubstituted hydrazides by quaternization and treatment with alkali or reaction with an alkylene epoxide or from the corresponding compound wherein n = 1 and A is a polymerizable group by polymerization. The compounds are unstable to heat and may be used as cross-linking agents for polymers or as chain-extending agents, bonding agents or adhesives.

  公式为##STR1##的化合物，其中A是一个连接基团，X是一个O--CO--或--SO.sub.2--基团，n至少为2，可以通过对应的N',N'-二取代肼酰肼进行季铵化和碱处理或与烷基环氧化合物反应制备，或者可以通过n=1且A为可聚合基团的对应化合物进行聚合制备。这些化合物对热不稳定，可用作聚合物的交联剂或链延长剂、粘接剂或粘合剂。
• Design, synthesis, biological evaluation and computational study of novel triazolo [4,3-a]pyrazin analogues
  作者：Divya J. Jethava、Prachi T. Acharya、Mahesh S. Vasava、Manoj N. Bhoi、Zeel A. Bhavsar、Sanjay K. Rathwa、Dhanji P. Rajani、Hitesh D. Patel

  DOI：10.1016/j.molstruc.2019.01.091

  日期：2019.5

  3-a]pyrazin analogues are of interest due to their potential activity against various infectious and non-infectious disease. In search of suitable potent drug candidate, we report here the design, synthesis, characterization, biological activities and computation study of novel triazolo [4,3-a]pyrazin analogues. The synthesized molecules were characterized by various spectroscopic studies such as IR

  摘要 三唑并 [4,3-a] 吡嗪类似物因其对各种传染性和非传染性疾病的潜在活性而受到关注。为了寻找合适的有效候选药物，我们在此报告了新型三唑并 [4,3-a] 吡嗪类似物的设计、合成、表征、生物活性和计算研究。合成的分子通过各种光谱研究进行表征，如红外、质谱、1H NMR、13C NMR 和元素分析。评估了新合成的化合物的体外生物活性，例如分别对恶性疟原虫、H37Rv、各种细菌和真菌菌株的抗疟疾、抗结核、抗菌和抗真菌活性。用来自恶性疟原虫的酶天冬氨酸蛋白酶酶原 proplasmepsin II 进行分子对接研究，以分析它们在天冬氨酸蛋白酶活性位点的结合方向。对最佳对接复合物进行分子动力学模拟，以说明这些复合物的稳定性以及模拟轨迹期间最突出的相互作用。我们还计算了所有合成化合物的 ADMET 特性，以预测用于选择化合物活性和生物利用度的药代动力学特性。对最佳对接复合物进行分子动力学模拟，以
• Heterocyclic inhibitors of glycine transporter 2
  申请人：——

  公开号：US20030073726A1

  公开（公告）日：2003-04-17

  Compounds, compositions, and methods for inhibiting the glycine transporter 2 and for inhibiting glycine transporter mediated neuronal activity. These compounds are particularly useful for treating diseases of the nerve and muscle, including psychoses, pain, epilepsy, neurodegenerative diseases, stroke, head trauma, multiple sclerosis and the like, and of muscle disorders, including diseases or conditions associated with increased muscle contraction, such as spasticity and myoclonus. In addition, the compounds may be used to discover other agents with improved activity in assays in which the compounds of the invention are active.

  用于抑制甘氨酸转运蛋白2和抑制甘氨酸转运蛋白介导的神经活动的化合物、组合物和方法。这些化合物特别适用于治疗神经和肌肉疾病，包括精神病、疼痛、癫痫、神经退行性疾病、中风、头部创伤、多发性硬化等，以及肌肉疾病，包括与肌肉过度收缩相关的疾病或症状，如痉挛和肌阵挛。此外，这些化合物可用于发现在这些化合物具有活性的检测中具有改进活性的其他药物。
• 一种氘标记西他列汀的制备方法
  申请人：南京靖龙药物研发有限公司

  公开号：CN103923087B

  公开（公告）日：2016-08-31

  本发明公开了一种氘标记西他列汀的制备方法，该方法以水合肼为起始原料，乙二胺‑D4为氘标记起始物，经八步反应合成得到氘标记的西他列汀‑D4。本发明通过大量实验筛选出最优的制备步骤和反应条件，整个工艺设计合理，可操作性强，本发明制备得到的氘标记西他列汀，纯度可达98%以上，收率可达70%以上，并且同位素丰度>99%。本发明制备得到的氘标记西他列汀可为西他列汀的代谢机理研究提供供试样品，具有重要的应用价值。