N-Fmoc-氨基-4-酮环己基羧酸

N-Fmoc-氨基-4-酮环己基羧酸 基本信息
CAS号 285996-74-9 分子式 C22H21NO5
分子量 379.40600 精确质量  379.14200
PSA  92.70000 LogP  3.88250

基本信息 展开↓

CAS号:
285996-74-9
3D弹球模型:
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分子式:
C22H21NO5
分子量:
379.40600
中文名称:
N-Fmoc-氨基-4-酮环己基羧酸
英文名称:
1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxocyclohexane-1-carboxylic acid
中文别名:
N-Fmoc-氨基-4-酮环己基羧酸;
氯乙酰胺-N-甲醇
英文别名:
1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxocyclohexane-1-carboxylic acid;
amino-cyclohexan-4-one carboxylic acid
精确分子量/精确质量:
379.14200
极性分子表面积/PSA:
92.70000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD02683160
InChI:
The Key: SHBYYFRMCILKOK-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
白色至淡米色结晶粉末
沸点:
637.1ºC at 760 mmHg
闪点:
339.1ºC
蒸汽压:
4.19E-17mmHg at 25°C
存储条件/存储方法:

 

 

密闭于4 ºC阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:白色至米黄色粉末

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
37/39-26
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

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    1-氨基-4-恶环己烷羧酸乙烯

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    N-Fmoc-氨基-4-酮环己基羧酸

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: N-FMOC-Amino-4-Ketocyclohexylcarboxylic Acid Material Safety Data Sheet
Synonym: N-(9-Fluorenylmethoxycarbonyl)-amino-4-ketocyclohexylcarboxylic acid.
CAS: 285996-74-9
Section 1 - Chemical Product MSDS Name: N-FMOC-Amino-4-Ketocyclohexylcarboxylic Acid Material Safety Data Sheet
Synonym: N-(9-Fluorenylmethoxycarbonyl)-amino-4-ketocyclohexylcarboxylic acid.
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
285996-74-9 N-FMOC-Amino-4-ketocyclohexylcarboxyli ca. 100 unlisted
+++++
Hazard Symbols: XI
SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled. Can produce delayed pulmonary edema.
Chronic:
No information found.
SECTION 4 - FIRST AID MEASURES
Eyes:
Immediately 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.
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.
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.
SECTION 7 - HANDLING and STORAGE
Handling:
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. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
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# 285996-74-9: 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.
SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C22H21NO5
Molecular Weight: 379.41
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 285996-74-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-FMOC-Amino-4-ketocyclohexylcarboxylic acid - Not listed by ACGIH, IARC, or NTP.
SECTION 12 - ECOLOGICAL INFORMATION
SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.
SECTION 14 - TRANSPORT INFORMATION IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:


SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 285996-74-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 285996-74-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 285996-74-9 is not listed on the TSCA inventory. It is for research and development use only.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 3/20/2003 Revision #1 Date: 3/31/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据


1摩尔折射率:无可用

2、   摩尔体积(cm3/mol):无可用       

3、   等张比容(90.2K):无可用

4、   表面张力(dyne/cm):无可用

5、   极化率:无可用

计算化学数据


1、   疏水参数计算参考值(XlogP):3.3

2、   氢键供体数量:1                                                                            

3、   氢键受体数量:5

4、   可旋转化学键数量:4

5、   拓扑分子极性表面积(TPSA):95.5

6、   重原子数量:28
7、   表面电荷:-1

8、   复杂度:595

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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