(S)-N-BOC-2-氨基-4-甲基戊烷氰

(S)-N-BOC-2-氨基-4-甲基戊烷氰 基本信息
CAS号 172695-24-8 分子式 C12H22N2O2
分子量 226.31500 精确质量 　226.16800
PSA 　62.12000 LogP 　3.23038
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
172695-24-8
3D弹球模型：
立即前往扯扯看
分子式：
C12H22N2O2
分子量：
226.31500
中文名称：
(S)-N-BOC-2-氨基-4-甲基戊烷氰
英文名称：
(S)-N-BOC-2-AMINO-4-METHYLPENTYL CYANIDE
中文别名：
(S)-N-BOC-2-氨基-4-甲基戊烷氰;
(S)-N-逆丁氧羰基-2-氨基-3-甲基戊烷氰
英文别名：
(S)-N-BOC-2-AMINO-4-METHYLPENTYL CYANIDE;
N-Methyl-L-phenylalanine;
L-N-methylphenylalanine;
N-Me-L-Phe;
N-Me-Phe-OH;
N-Me-Phe;
N-Methylphenylalanine;
L-N-Me-phenylalanine;
methyl-DL-phenylalanine
精确分子量/精确质量：
226.16800
极性分子表面积/PSA：
62.12000
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：
MFCD06658951
InChI：
The Key: MBYHFWNDSROMGX-SNVBAGLBSA-N

物化性质展开↓

密度：
0.97g/cm3
沸点：
348.3ºC at 760 mmHg
闪点：
164.5ºC
折射率：
1.451
蒸汽压：
5.07E-05mmHg at 25°C
存储条件/存储方法：

 

 密闭于阴凉干燥环境中

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：白色固体

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）：75-77

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：
R20/21/22
安全说明：
S36-S37
安全标志：
:

合成路线查看所有的合成路线

  • 143-33-9

    氰化钠

  • +

  • 112157-30-9

    (2S)-2-[(tert-butyloxycarbonyl)amino]-1-[(p-tolylsulfonyl)oxy]-4-methylpentane

  • →

  • 172695-24-8

    (S)-N-BOC-2-氨基-4-甲基戊烷氰

  • 66866-44-2

    Boc-Leu-O-COO-isoBu

  • →

  • 172695-24-8

    (S)-N-BOC-2-氨基-4-甲基戊烷氰

  • 143-33-9

    氰化钠

  • +

  • 109687-65-2

    氨甲酸, [3-甲基-1-[[(甲磺酰)氧代]甲基]丁基]-,1,1-二甲基乙基酯, (S)-

  • →

  • 172695-24-8

    (S)-N-BOC-2-氨基-4-甲基戊烷氰

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: (s)-n-boc-2-amino-4-methylpentyl cyanide Material Safety Data Sheet
Synonym: (S)-N-tert-Butoxycarbonyl-2-amino-3-methylpentyl cyanide
CAS: 172695-24-8
Section 1 - Chemical Product MSDS Name: (s)-n-boc-2-amino-4-methylpentyl cyanide Material Safety Data Sheet
Synonym: (S)-N-tert-Butoxycarbonyl-2-amino-3-methylpentyl cyanide
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
172695-24-8 (S)-N-BOC-2-Amino-4-methylpentyl cyani unlisted
+++++
Hazard Symbols: XN
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.
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:

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.
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.
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.
SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 172695-24-8: 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.
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: 75 - 77 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: >250 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H22N2O2
Molecular Weight: 226,32
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 172695-24-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(S)-N-BOC-2-Amino-4-methylpentyl cyanide - 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: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III
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# 172695-24-8: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 172695-24-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 172695-24-8 is not listed on the TSCA inventory. It is for research and development use only.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 10/08/2004 Revision #0 Date: Original. 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：62.80

2、   摩尔体积（m3/mol）：233.0

3、   等张比容（90.2K）：560.4

4、   表面张力（dyne/cm）：33.4

5、   极化率（10-24cm3）：24.89

计算化学数据

1、   疏水参数计算参考值（XlogP）：2.4

2、   氢键供体数量：1

3、   氢键受体数量：3

4、   可旋转化学键数量：6

5、   拓扑分子极性表面积（TPSA）：62.1

6、   重原子数量：16

7、   表面电荷：0

8、   复杂度：271

9、   同位素原子数量：0

10、   确定原子立构中心数量：1

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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