cis-2-amino-4-cyclohexene-1-carboxamide | 111302-96-6

• 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
• 英文名称: cis-2-amino-4-cyclohexene-1-carboxamide
• 英文别名: (1S,6R)-6-aminocyclohex-3-ene-1-carboxamide
• CAS: 111302-96-6
• 化学式: C₇H₁₂N₂O
• 分子量: 140.185
• InChiKey: JXMUPIBGRUPBHN-NTSWFWBYSA-N

物化性质

• 熔点：
  120-124 °C
• 沸点：
  256.7°C (rough estimate)
• 密度：
  1.0897 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  69.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险品标志：
  C
• 危险类别码：
  R34
• 安全说明：
  S26,S36/37/39,S45

SDS

Name:	cis-2-Amino-4-Cyclohexene-1-Carboxamide 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	111302-96-6

Section 1 - Chemical Product MSDS Name:cis-2-Amino-4-Cyclohexene-1-Carboxamide 98% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
111302-96-6	cis-2-Amino-4-Cyclohexene-1-Carboxamid	98%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 111302-96-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Powder
Color: white to beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 100-102 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: Not available.
Specific Gravity/Density:
Molecular Formula: C6H8(NH2)CONH2
Molecular Weight: 140.0968

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 111302-96-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
cis-2-Amino-4-Cyclohexene-1-Carboxamide - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 111302-96-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 111302-96-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 111302-96-6 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-(4-氯苯甲酰)丙酸 、 cis-2-amino-4-cyclohexene-1-carboxamide 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以58%的产率得到3a-p-chlorophenyl-1,2,3,3a,5a,6,9,9a-octahydropyrrolo[1,2-a]quinazoline-1,5-dione
  参考文献：
  名称：

  Preparation and structure of pyrrolo- and isoindoloquinazolinones

  摘要：

  Aroylpropionic acids react with cis- and trans-2-aminocyclohexane- or 4-cyclohexene-1-carboxamides and diexo-norbornane/ene analogues to give saturated or partly saturated pyrroloquinazolinones and methylene-bridged derivatives. In the reactions of 2-formylbenzoic acid or 2-aroylbenzoic acid with aminocarboxamides, the isoindoloquinazolinones were formed. Bisacyl derivatives were also isolated. The product aminocarboxamides always retained their starting cis, trans, diexo or diendo configurations. The structures, including the ring annelations and the position of the aryl group or, for the reaction of formylbenzoic acid, that of the H atom on the new chiral centre, were established by means of NMR spectroscopy. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2004.02.039
• 作为产物：
  描述：

  ethyl cis-2-amino-1-cyclohex-4-enecarboxylate 在 氨 作用下， 以 甲醇 为溶剂， 反应 504.0h， 以66%的产率得到cis-2-amino-4-cyclohexene-1-carboxamide
  参考文献：
  名称：

  Pihlaja, Kalevi; Fueloep, Ferenc; Mattinen, Jorma, Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1987, vol. 41, # 3, p. 228 - 231

  摘要：

  DOI：

文献信息

• Pihlaja, Kalevi; Fueloep, Ferenc; Mattinen, Jorma, Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1987, vol. 41, # 3, p. 228 - 231
  作者：Pihlaja, Kalevi、Fueloep, Ferenc、Mattinen, Jorma、Bernath, Gabor

  DOI：——

  日期：——
• Preparation and structure of pyrrolo- and isoindoloquinazolinones
  作者：Pál Sohár、Antal Csámpai、Angela E. Szabó、Géza Stájer

  DOI：10.1016/j.molstruc.2004.02.039

  日期：2004.6

  Aroylpropionic acids react with cis- and trans-2-aminocyclohexane- or 4-cyclohexene-1-carboxamides and diexo-norbornane/ene analogues to give saturated or partly saturated pyrroloquinazolinones and methylene-bridged derivatives. In the reactions of 2-formylbenzoic acid or 2-aroylbenzoic acid with aminocarboxamides, the isoindoloquinazolinones were formed. Bisacyl derivatives were also isolated. The product aminocarboxamides always retained their starting cis, trans, diexo or diendo configurations. The structures, including the ring annelations and the position of the aryl group or, for the reaction of formylbenzoic acid, that of the H atom on the new chiral centre, were established by means of NMR spectroscopy. (C) 2004 Elsevier B.V. All rights reserved.