3-(2-甲基-3-呋喃)-3-氧丙腈 | 158386-97-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-(2-甲基-3-呋喃)-3-氧丙腈
• 中文别名: 3-(2-甲基-3-呋喃基)-3-氧丙腈
• 英文名称: 3-(2-methylfuran-3-yl)-3-oxopropanenitrile
• 英文别名: 2-(2-methyl-3-furanoyl)acetonitrile；(2-Methyl-3-furoyl)acetonitrile；3-(2-methyl-3-furyl)-3-oxopropanenitrile
• CAS: 158386-97-1
• 化学式: C₈H₇NO₂
• mdl: MFCD00068045
• 分子量: 149.149
• InChiKey: GHZZELMXQVEVPO-UHFFFAOYSA-N

物化性质

• 熔点：
  95 °C
• 沸点：
  284.0±30.0 °C(Predicted)
• 密度：
  1.147±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22
• 海关编码：
  2932190090
• 安全说明：
  S36/37

SDS

Name:	3-(2-Methyl-3-furyl)-3-oxopropanenitrile 97% Material Safety Data Sheet
Synonym:	(2-Methylfur-3-oyl)acetonitril
CAS:	158386-97-1

Section 1 - Chemical Product MSDS Name:3-(2-Methyl-3-furyl)-3-oxopropanenitrile 97% Material Safety Data Sheet
Synonym:(2-Methylfur-3-oyl)acetonitril

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
158386-97-1	3-(2-Methyl-3-furyl)-3-oxopropanenitri	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 158386-97-1: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 98 - 101 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7NO2
Molecular Weight: 149

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 158386-97-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(2-Methyl-3-furyl)-3-oxopropanenitrile - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 158386-97-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 158386-97-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 158386-97-1 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(2-甲基-3-呋喃)-3-氧丙腈 生成 5-Amino-3-(2-methyl-furan-3-yl)-1H-pyrazole-1-carboxamidine hydrochloride
  参考文献：
  名称：

  Pyrazole derivatives and compositions and methods of use as maillard

  摘要：

  一种含有阿米烯杂环衍生物或其药用可接受盐的美拉德反应抑制剂，作为活性成分，可用于预防和/或治疗糖尿病和成熟起始障碍的各种并发症。这些阿米烯杂环衍生物也可作为美拉德反应抑制剂用于化妆品、外用内皮药物、食品、饮料、奢侈杂货和功能性食品。

  公开号：

  US05453514A1

文献信息

• DISUBSTITUTED HETEROARYL-FUSED PYRIDINES
  申请人：Babiger Sangamesh

  公开号：US20120258973A1

  公开（公告）日：2012-10-11

  The invention relates to compound of the formula (I′) in which the substituents are as defined in the specification; in free form or in salt form; to its preparation, to its use as medicament and to medicaments comprising it.

  这项发明涉及式(I′)的化合物，其中取代基如规范中所定义；以自由形式或盐形式存在；其制备，其作为药物的用途以及包含它的药物。
• [EN] 4H- [1, 2, 4] TRIAZOLO [5, 1 -B] PYRIMIDIN-7 -ONE DERIVATIVES AS CCR2B RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE 4H-[1,2,4]TRIAZOLO[5,1-B]PYRIMIDIN-7-ONE À TITRE D'ANTAGONISTES DES RÉCEPTEURS CCR2B
  申请人：ASTRAZENECA AB

  公开号：WO2011114148A1

  公开（公告）日：2011-09-22

  The present invention relates to novel compounds for use in the compositions, to processes for their preparation, to intermediates useful in their preparation and to their use as therapeutic agents. The present invention also relates to pharmaceutical compositions, which comprise compounds that act via antagonism of the CCR2b receptor for which MCP-1 is one of the known ligands and so may be used to treat inflammatory disease, atherosclerosis, diabetes, obesity, cancer, chronic obstructive pulmonary disease (COPD) rheumatoid arthritis and/or neuropathic pain, which is mediated by these receptors.

  本发明涉及用于组合物中的新化合物，用于它们的制备过程，用于它们的制备中有用的中间体以及它们作为治疗剂的用途。本发明还涉及包含通过对CCR2b受体的拮抗作用而起作用的化合物的药物组合物，其中MCP-1是已知的配体之一，因此可用于治疗由这些受体介导的炎症性疾病、动脉粥样硬化、糖尿病、肥胖症、癌症、慢性阻塞性肺病（COPD）、类风湿性关节炎和/或由这些受体介导的神经病痛。
• Pyrazole derivatives P-38 MAP kinase inhibitors
  申请人：Syntex (U.S.A.) LLC

  公开号：US06316466B1

  公开（公告）日：2001-11-13

  The present invention relates to certain pyrazole derivatives of Formula (I): that are p-38 MAP kinase inhibitors, pharmaceutical compositions containing them, methods for their use, and methods for preparing these compounds.

  本发明涉及某些Formula (I)的吡唑衍生物，它们是p-38 MAP激酶抑制剂，包含它们的药物组合物，以及使用它们的方法和制备这些化合物的方法。
• A Multicomponent Approach to Highly Substituted 1H-Pyrazolo[3,4-b]pyridines
  作者：Matthew Hill

  DOI：10.1055/s-0035-1562230

  日期：——

  1H-pyrazol-5-amine C3 substituents on the formation of 1H-pyrazolo[3,4-b]pyridines vs pyrazolo[1,5-a]pyrimidine structural isomers is discussed. Multicomponent reactions make up an important subclass of azaheterocycle syntheses. In this report, a mild and catalyst-free multicomponent preparation of 1H-pyrazolo[3,4-b]pyridines is described. This one-pot synthesis uses simple aldehyde, 3-oxopropanenitrile, and 1H-pyrazol-5-amine

  摘要 多组分反应构成氮杂杂环合成的重要子类。在该报告中，描述了一种温和且无催化剂的1 H-吡唑并[3,4- b ]吡啶多组分制剂。这种一锅法合成使用简单的醛，3-氧代丙烷腈和1 H-吡唑-5-胺原料来快速获得结构多样的产物。此外，还讨论了1 H-吡唑-5-胺C3取代基对1 H-吡唑并[3,4- b ]吡啶与吡唑并[1,5- a ]嘧啶结构异构体形成的影响。 多组分反应构成氮杂杂环合成的重要子类。在该报告中，描述了一种温和且无催化剂的1 H-吡唑并[3,4- b ]吡啶多组分制剂。这种一锅法合成使用简单的醛，3-氧代丙烷腈和1 H-吡唑-5-胺原料来快速获得结构多样的产物。此外，还讨论了1 H-吡唑-5-胺C3取代基对1 H-吡唑并[3,4- b ]吡啶与吡唑并[1,5- a ]嘧啶结构异构体形成的影响。
• [EN] PYRAZOLE DERIVATIVES AS P-38 MAP KINASE INHIBITORS<br/>[FR] DERIVES DE PYRAZOLE TENANT LIEU D'INHIBITEURS DE P.38 MAP KINASE
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：WO1999057101A1

  公开（公告）日：1999-11-11

  (EN) The present invention relates to certain pyrazole derivatives of Formula (I) that are p-38 MAP kinase inhibitors, pharmaceutical compositions containing them, methods for their use, and methods for preparing these compounds.(FR) L'invention concerne certains dérivés de pyrazole, représentés par la formule (I), qui constituent des inhibiteurs de MAP p-38 kinase. L'invention concerne également des compositions renfermant ces dérivés, des procédés relatifs à l'utilisation desdites compositions et des procédés relatifs à leur élaboration.

  该发明涉及某些式（I）的吡唑衍生物，它们是p-38 MAP激酶抑制剂，包含它们的制药组合物，使用它们的方法以及制备这些化合物的方法。