N,5-二甲基-3-苯基-异噁唑-4-羧酰胺 | 60986-88-1

• 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: N,5-二甲基-3-苯基-异噁唑-4-羧酰胺
• 英文名称: N,5-dimethyl-3-phenyl-isoxazole-4-carboxamide
• 英文别名: N,5-dimethyl-3-phenyl-4-isoxazolecarboxamide；3-phenyl-5,N-dimethyl-isoxazole-4-carboxamide；5-methyl-3-phenyl-isoxazole-4-carboxylic acid methylamide；3-phenyl-N,5-dimethyl-isoxazole-4-carboxamide；N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• CAS: 60986-88-1
• 化学式: C₁₂H₁₂N₂O₂
• mdl: MFCD00010071
• 分子量: 216.239
• InChiKey: DCKOQOHEZADEJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : N,5-Dimethyl-3-phenyl-4-isoxazole-carboxamide
CAS-No. : 60986-88-1
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 [EU-GHS/CLP]
Acute toxicity, Oral (Category 4)
Skin irritation (Category 2)
Eye irritation (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed. Irritating to eyes, respiratory system and skin.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
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
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
R36/37/38 Irritating to eyes, respiratory system and skin.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C12H12N2O2
Molecular Weight : 216,24 g/mol
Component Concentration
N,5-Dimethyl-3-phenyl-4-isoxazole-carboxamide
CAS-No. 60986-88-1 -

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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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
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)
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
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
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.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
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
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).

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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 Melting point/range: 154 - 156 °C
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: 1,422
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
Inhalation: 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
May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
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. 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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N,5-二甲基-3-苯基-异噁唑-4-羧酰胺 在 钯 盐酸 、 正丁基锂 、 ammonium chloride 、 苯甲醛 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 、 Petroleum ether 为溶剂， 生成 5,6-dihydro-2,6-diphenyl-N-methyl-4-oxo-4H-pyran-3-carboxamide
  参考文献：
  名称：

  Pyranone carboxamides

  摘要：

  吡喃酮羧酰胺，例如2,6-二苯基-N-甲基-4-氧代-4H-吡喃-3-羧酰胺，是通过环化和脱氢2-氨基亚甲基-5-羟基-N-甲基-3-酮基烷酰胺制备的，并且可用作抗过敏剂。

  公开号：

  US04060533A1
• 作为产物：
  描述：

  5-甲基-3-苯基-4-异恶唑甲酸 在 氯化亚砜 作用下， 以 乙醇 、 1,2-二氯乙烷 为溶剂， 反应 14.0h， 生成 N,5-二甲基-3-苯基-异噁唑-4-羧酰胺
  参考文献：
  名称：

  Identification of a series of highly potent activators of the Nurr1 signaling pathway

  摘要：

  The nuclear receptor Nurr1 (NR4A2) is critically involved in the development and maintenance of midbrain dopaminergic neurons and is believed to function independently of endogenous activation. The hit identification and SAR studies leading to isoxazolo-pyridinone 7e, a highly potent, brain penetrable activator of the Nurr1 signaling pathway, are described. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.062

文献信息

• Derivatives Of Pentose Monosaccharides As Anti-Inflammatory Compounds
  申请人：Sattigeri Viswajanani Jitendra

  公开号：US20090075909A1

  公开（公告）日：2009-03-19

  The present invention relates to monosaccharide derivatives as anti-inflammatory agents. The compounds of this invention can be useful for inhibition and prevention of inflammation and associated pathologies, including inflammatory and autoimmune diseases, for example, bronchial asthma, rheumatoid arthritis, type I diabetes, multiple sclerosis, allograft rejection or psoriasis. The present invention also relates to pharmacological compositions containing these monosaccharide derivatives, as well as methods of treating bronchial asthma, chronic obstructive pulmonary disease, rheumatoid arthritis, multiple sclerosis, type I diabetes, psoriasis, allograft rejection, and other inflammatory and/or auto immune disorders.

  本发明涉及单糖衍生物作为抗炎药剂。本发明的化合物可用于抑制和预防炎症及相关病理，包括炎症性和自身免疫性疾病，例如支气管哮喘、类风湿关节炎、I 型糖尿病、多发性硬化症、移植排斥或牛皮癣。本发明还涉及含有这些单糖衍生物的药物组合物，以及治疗支气管哮喘、慢性阻塞性肺病、类风湿关节炎、多发性硬化症、I 型糖尿病、牛皮癣、移植排斥和其他炎症和/或自身免疫性疾病的方法。
• SUBSTITUTED AZOLE AROMATIC HETEROCYCLES AS INHIBITORS OF 11BETA-HSD-1
  申请人：Bartberger D. Michael

  公开号：US20080021022A1

  公开（公告）日：2008-01-24

  Compounds of formula I and IV are described and have therapeutic utility, particularly in the treatment of diabetes, obesity and related conditions and disorder: wherein the variables A-B, R 1 , R 2 , m, and Q are described herein.

  化合物的公式I和IV已经描述，并具有治疗效用，特别是在治疗糖尿病、肥胖和相关疾病和紊乱方面： 其中变量A-B、R1、R2、m和Q在此处描述。
• Process for the preparation of substituted
  申请人：Sandoz, Inc.

  公开号：US04113727A1

  公开（公告）日：1978-09-12

  An improved process for the preparation of substituted isoxazolo[4,5-c]pyridin-4(5H)-ones which are either useful as intermediates in the preparation of compounds having pharmaceutical activity or as hypolipidemic agents which comprises cyclizing a corresponding 5-(2-amino-2-phenyl- or substituted phenyl-ethenyl)-3-substituted-N-alkyl isoxazole-4-carboxamide under acidic conditions.

  一种改进的制备替代异噁唑并[4,5-c]吡啶-4(5H)-酮的过程，这些化合物可用作具有药用活性的化合物的中间体，或者作为降脂药物，包括在酸性条件下使相应的5-(2-氨基-2-苯基-或取代苯基-乙烯基)-3-取代-N-烷基异噁唑-4-羧酰胺环化。
• Substituted hydroxy pyridones
  申请人：Sandoz, Inc.

  公开号：US04124714A1

  公开（公告）日：1978-11-07

  This disclosure describes novel compounds of the formula: ##STR1## where R.sub.3 is hydrogen or halo having an atomic weight of about 19 to 36, which are useful as minor tranquilizers, sleep inducers, muscle relaxants, neuroleptics and anti-ulcer agents.

  本公开描述了以下结构的新化合物：##STR1## 其中R.sub.3为氢或卤素，原子量约为19到36，这些化合物可用作轻度镇静剂、催眠剂、肌肉松弛剂、神经阻滞剂和抗溃疡剂。
• Substituted isoxazolo pyridinones
  申请人：Sandoz, Inc.

  公开号：US04049813A1

  公开（公告）日：1977-09-20

  This disclosure describes novel compounds of the formula ##STR1## where R.sub.1 is straight chain lower alkyl, and R.sub.2 and R.sub.3 independently represent hydrogen or lower alkyl or together with N represent ##STR2## where X is CH.sub.2, O or N--CH.sub.3, and R.sub.4 is hydrogen, halo having an atomic weight of about 19 to 36 or lower alkoxy Which are useful as hypolipidemic agents.

  这份披露描述了一种新型的化合物，其化学式为##STR1##其中R.sub.1是直链低碳烷基，R.sub.2和R.sub.3分别代表氢或低碳烷基，或者与N一起代表##STR2##其中X是CH.sub.2、O或N-CH.sub.3，R.sub.4是氢、原子量约为19到36的卤素或低碳醚，这些化合物可用作降脂药物。

表征谱图