3-(氯甲基)-5-(3-甲氧基苯基)-1,2,4-恶二唑 | 175205-62-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-(氯甲基)-5-(3-甲氧基苯基)-1,2,4-恶二唑
• 中文别名: 3-(氯甲基)-5-(3-甲氧基苯基)-1,2,4-氧二唑
• 英文名称: 3-(chloromethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
• 英文别名: 5-[(3-methoxy)phenyl]-3-chloromethyl-1,2,4-oxadiazole；3-chloromethyl-5-(3-methoxy-phenyl)-[1,2,4]oxadiazole；3-chloromethyl-5-(3-methoxyphenyl)-[1,2,4]oxadiazole
• CAS: 175205-62-6
• 化学式: C₁₀H₉ClN₂O₂
• mdl: MFCD00084966
• 分子量: 224.647
• InChiKey: GSWMZQIUADKXLN-UHFFFAOYSA-N

物化性质

• 熔点：
  58-59℃
• 沸点：
  364.6±52.0 °C(Predicted)
• 密度：
  1.278±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  48.2
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  C
• 海关编码：
  2934999090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Chloromethyl-5-(3-Methoxyphenyl)-1,2,4-
Oxadiazole
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
Xn Harmful R22
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 : 224,65 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-Chloromethyl-5-(3-Methoxyphenyl)-1,2,4-Oxadiazole
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-Chloromethyl-5-(3-Methoxyphenyl)-1,2,4-Oxadiazole
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 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
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
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.
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.
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：

  3-(氯甲基)-5-(3-甲氧基苯基)-1,2,4-恶二唑 在 盐酸 、 potassium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 8-{1-[5-(3-Methoxy-phenyl)-[1,2,4]oxadiazol-3-ylmethyl]-1H-pyrazol-4-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
  参考文献：
  名称：

  作为高亲和力和选择性A2B腺苷受体拮抗剂的新型1,3-二丙基-8-（1-杂芳基甲基-1H-吡唑-4-基）-黄嘌呤衍生物。

  摘要：

  合成了一系列新的1,3-二丙基-8-（1-杂芳基甲基-1H-吡唑-4-基）-黄嘌呤衍生物作为A（2B）-AdoR拮抗剂，并评估了它们与A（2B）的结合亲和力），A（1），A（2A）和A（3）-AdoR。8-（1-（（（3-苯基-1,2,4-恶二唑-5-基）甲基）-1H-吡唑-4-基）-1,3-二丙基-1H-嘌呤-2,6（ 3H，7H）-二酮（4）对A（2B）-AdoR与A（1），A（2A）和A（3）-AdoRs的亲和力（K（i）= 1 nM）和选择性高（ A（1）/ A（2B），A（2A）/ A（2B）和A（3）/ A（2B）选择性比分别为370、1100和480）。本文介绍了这类新型化合物的合成和SAR。

  DOI：

  10.1016/j.bmcl.2005.10.002
• 作为产物：
  描述：

  间甲氧基苯甲酰氯 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 48.0h， 生成 3-(氯甲基)-5-(3-甲氧基苯基)-1,2,4-恶二唑
  参考文献：
  名称：

  The discovery of a selective, high affinity A2B adenosine receptor antagonist for the potential treatment of asthma

  摘要：

  Adenosine has been suggested to play a role in asthma, possibly via activation of A(2B) adenosine receptors on mast cells and other pulmonary cells. We describe our initial efforts to discover a xanthine based selective A(2B) AdoR antagonist that resulted in the discovery of CVT-5440, a high affinity A(2B) AdoR antagonist with good selectivity (A(2B) AdoR K-i = 50 nM, selectivity A(1) > 200: A(2A) > 200: A(3) > 167). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.11.044

文献信息

• [EN] ALKALOID AMINOESTER DERIVATIVES AND MEDICINAL COMPOSITION THEREOF<br/>[FR] DÉRIVÉS AMINOESTER D'ALKALOÏDES ET COMPOSITION MÉDICINALE LES COMPRENANT
  申请人：CHIESI FARMA SPA

  公开号：WO2011160919A1

  公开（公告）日：2011-12-29

  The present invention relates to alkaloid aminoester derivatives acting as muscarinic receptor antagonists, processes for their preparation, compositions comprising them and therapeutic uses thereof.

  本发明涉及作为毒蕈碱受体拮抗剂的生物碱氨基酸酯衍生物，它们的制备方法，包含它们的组合物及其治疗用途。
• ALKALOID AMINOESTER DERIVATIVES AND MEDICINAL COMPOSITION THEREOF
  申请人：AMARI Gabriele

  公开号：US20110311459A1

  公开（公告）日：2011-12-22

  The present invention relates to alkaloid aminoester compounds which act as muscarinic receptor antagonists, processes for the preparation of such a compound, compositions which contain such a compound, and therapeutic uses of such a compound.

  本发明涉及作为毒蕈碱受体拮抗剂的生物碱氨基酯化合物，制备此类化合物的方法，含有此类化合物的组合物，以及此类化合物的治疗用途。
• Substituted phenyl farnesyltransferase inhibitors
  申请人：——

  公开号：US20020019527A1

  公开（公告）日：2002-02-14

  Compounds of formula (I) 1 or pharmaceutically acceptable salts thereof, inhibit farnesyltransferase. Methods for making the compounds, pharmaceutical compositions containing the compounds, and methods of treatment using the compounds are disclosed.

  式(I)的化合物或其药学上可接受的盐，抑制法尼基转移酶。公开了制备这些化合物的方法，含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。
• Additional heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists
  申请人：Edwards Louise

  公开号：US20050272779A1

  公开（公告）日：2005-12-08

  The present invention relates to new compounds of formula I, to pharmaceutical formulations containing the compounds, and to the use of the compounds in the prevention and/or treatment of mGluR5 receptor-mediated disorders.

  本发明涉及公式I的新化合物，包含该化合物的药物配方，以及利用该化合物预防和/或治疗mGluR5受体介导的疾病的用途。
• Novel 1,3-Dipropyl-8-(3-benzimidazol-2-yl-methoxy-1-methylpyrazol-5-yl)xanthines as Potent and Selective A_2B Adenosine Receptor Antagonists
  作者：Pier Giovanni Baraldi、Stefania Baraldi、Giulia Saponaro、Delia Preti、Romeo Romagnoli、Laura Piccagli、Andrea Cavalli、Maurizio Recanatini、Allan R. Moorman、Abdel Naser Zaid、Katia Varani、Pier Andrea Borea、Mojgan Aghazadeh Tabrizi

  DOI：10.1021/jm201292w

  日期：2012.1.26

  including the comparative molecular field analysis (CoMFA) method, on 52 antagonists of the A2B adenosine receptor with known biological activity were performed to identify the three-dimensional features responsible for A2B adenosine receptor antagonist activity. On the basis of these and previous results on the potent antagonist effect of 8-pyrazolyl-xanthines at human A2BAR, a new series of compounds

  对具有已知生物学活性的52种A 2B腺苷受体拮抗剂进行了分子建模研究，包括比较分子场分析（CoMFA）方法，以鉴定负责A 2B腺苷受体拮抗剂活性的三维特征。基于这些和先前关于8-吡唑基-黄嘌呤对人A 2B AR的强效拮抗作用的结果，合成了一系列新的化合物，并在针对人A 1，A 2A，A 3和A的结合研究中进行了评估。一个2B人工鱼礁。与以前的系列相比，选择性有了显着提高，保持了对人类A 2B的效力如8- [3-（4-氯-6-三氟甲基-1 H-苯并咪唑-2-基-甲氧基）-1-甲基-1 H-吡唑-5-基] -1所示，获得了受体。，3-二丙基-3,7-二氢嘌呤-2,6-二酮衍生物66：K i A 2B = 9.4 nM，IC 50 hA 2B = 26 nM hA 1 / hA 2B = 269，hA 2A / hA 2B > 106，hA 3 / hA 2B > 106。这项研究还导致鉴定了一