(1S,2S)-2-[(benzylamino)methyl]cyclopentan-1-ol | 20520-98-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (1S,2S)-2-[(benzylamino)methyl]cyclopentan-1-ol
• CAS: 20520-98-3
• 化学式: C₁₃H₁₉NO
• 分子量: 205.3
• InChiKey: XEFKGMPALYXZAW-STQMWFEESA-N

物化性质

• 熔点：
  164-166 °C
• 密度：
  1.0525 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  32.3
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37,S39
• 海关编码：
  2922199090

SDS

Name:	Cis-2-Benzylaminomethyl-1-Cyclopentanol Hydrochloride 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	20520-98-3

Section 1 - Chemical Product MSDS Name:Cis-2-Benzylaminomethyl-1-Cyclopentanol Hydrochloride 98% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
20520-98-3	Cis-2-Benzylaminomethyl-1-Cyclopentano	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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.

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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. Remove contaminated clothing and wash before reuse. 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:
Keep container closed when not in use. 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# 20520-98-3: 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: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 164 - 166 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: soluble in water
Specific Gravity/Density:
Molecular Formula: C5H8(OH)CH2NHCH2C6H5 . HCl
Molecular Weight: 241.76

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 20520-98-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Cis-2-Benzylaminomethyl-1-Cyclopentanol Hydrochloride - 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# 20520-98-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20520-98-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20520-98-3 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：

  (1S,2S)-2-[(benzylamino)methyl]cyclopentan-1-ol 在 palladium on activated charcoal lithium aluminium tetrahydride 、 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 反应 42.0h， 生成 (4aS,7aS)-cis-propylperhydrocyclopenta-1,3-oxazin-2-one
  参考文献：
  名称：

  Bioreduction of 2-oxocyclopentanecarboxamides: syntheses of optically active 2-aminomethyl- and 2-aminocyclopentanols

  摘要：

  The fungus Mortierella isabellina NRRL 1757 catalyzes the reduction of 2-oxocyclopentanecarboxamides with very high enantioselectivity giving, in most cases, the corresponding enantiopure 2-hydroxycyclopentanecarboxamides. The presence or absence of a substituent on the amidic nitrogen has a strong influence on the diastereoselectivity achieved in these processes. Optically active hydroxyamides prepared in these microbial reductions are used as starting materials for the preparation of optically active 2-aminomethyl- and 2-aminocyclopentanols. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00016-6
• 作为产物：
  描述：

  cis-2-phenyl-1,4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine 在 sodium hydroxide 、 lithium aluminium tetrahydride 作用下， 以 乙醚 、 乙醇 、 水 为溶剂， 反应 42.0h， 生成 (1S,2S)-2-[(benzylamino)methyl]cyclopentan-1-ol
  参考文献：
  名称：

  Simon, Lajos; Talpas, Gizella S.; Fueloep, Ferenc, Acta Chimica Hungarica, 1985, vol. 118, # 2, p. 139 - 146

  摘要：

  DOI：

文献信息

• Fueloep, Ferenc; Simon, Lajos; Simon-Talpas, Gizella, Synthetic Communications, 1998, vol. 28, # 12, p. 2303 - 2310
  作者：Fueloep, Ferenc、Simon, Lajos、Simon-Talpas, Gizella、Bernath, Gabor

  DOI：——

  日期：——
• Simon, Lajos; Talpas, Gizella S.; Fueloep, Ferenc, Acta Chimica Hungarica, 1985, vol. 118, # 2, p. 139 - 146
  作者：Simon, Lajos、Talpas, Gizella S.、Fueloep, Ferenc、Bernath, Gabor

  DOI：——

  日期：——
• Bioreduction of 2-oxocyclopentanecarboxamides: syntheses of optically active 2-aminomethyl- and 2-aminocyclopentanols
  作者：Margarita Quirós、Francisca Rebolledo、Vicente Gotor

  DOI：10.1016/s0957-4166(99)00016-6

  日期：1999.2

  The fungus Mortierella isabellina NRRL 1757 catalyzes the reduction of 2-oxocyclopentanecarboxamides with very high enantioselectivity giving, in most cases, the corresponding enantiopure 2-hydroxycyclopentanecarboxamides. The presence or absence of a substituent on the amidic nitrogen has a strong influence on the diastereoselectivity achieved in these processes. Optically active hydroxyamides prepared in these microbial reductions are used as starting materials for the preparation of optically active 2-aminomethyl- and 2-aminocyclopentanols. (C) 1999 Elsevier Science Ltd. All rights reserved.