N-肉桂基哌嗪

N-肉桂基哌嗪 基本信息
CAS号 18903-01-0 分子式 C13H18N2
分子量 202.29500 精确质量  202.14700
PSA  15.27000 LogP  1.87170

等价的CAS号:

18903-01-0,87179-40-6,114312-65-1

基本信息 展开↓

CAS号:
18903-01-0
3D弹球模型:
立即前往扯扯看
分子式:
C13H18N2
分子量:
202.29500
中文名称:
N-肉桂基哌嗪
英文名称:
TRANS-1-CINNAMYLPIPERAZINE
中文别名:
N-肉桂基哌嗪;
1-(肉桂)哌嗪
英文别名:
TRANS-1-CINNAMYLPIPERAZINE;
trans-1-cinnamyl piperazine;
1-TRANS-CINNAMYL PIPERAZINE;
1-cinnamyl-piperazine;
N-CINNAMYLPIPERAZINE;
trans-1-Ciamylpiperazine
精确分子量/精确质量:
202.14700
极性分子表面积/PSA:
15.27000
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。
EINECS:
242-652-0
InChI:
InChI=1/C13H18N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-7,14H,8-12H2/p+2/b7-4+

生产制备方法及用途展开↓

制备方法


肉桂基氯与甲酰基哌嗪缩合,再经水解可得1-肉桂基哌嗪。将甲酰基哌嗪、无水乙醇、碳酸氢钠、肉桂基氯一起搅拌,加热至80℃回流5h。反应物过滤后,将干燥氯化氢通入滤液成盐,过滤、干燥即得N-甲酰基-N'肉桂基哌嗪盐酸盐。将其溶解于水,用活性炭脱色。滤出脱色炭后加氢氧化钠于95-100℃水解15h。反应液分层,上层油层即1-肉桂基哌嗪,收率68%。

合成制备方法


肉桂基氯与甲酰基哌嗪缩合,再经水解可得1-肉桂基哌嗪。将甲酰基哌嗪、无水乙醇、碳酸氢钠、肉桂基氯一起搅拌,加热至80回流5h。反应物过滤后,将干燥氯化氢通入滤液成盐,过滤、干燥即得N-甲酰基-N'肉桂基哌嗪盐酸盐。将其溶解于水,用活性炭脱色。滤出脱色炭后加氢氧化钠于95-100水解15h。反应液分层,上层油层即1-肉桂基哌嗪,收率68%

用途简介


药物强痛定的中间体。

用途


药物强痛定的中间体。

物化性质展开↓

外观与性状:
透明无色至黄色液体在熔点后
密度:
0.989g/mLat25ºC(lit.)
熔点:
39-44ºC(lit.)
沸点:
129ºC1 mm Hg(lit.)
闪点:
>230
折射率:
1.574-1.576
蒸汽压:
7.92E-05mmHg at 25°C
其它信息:

1.       性状:不确定

2.       密度(g/mL,25/4):0.989(lit.)

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):39-44 (lit.)

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,1mmHg):129(lit.)

7.       折射率:1.574-1.576

8.       闪点(ºF):>230

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

海关代码:
2933599090
危险类别码:
R36/37/38
安全说明:
26-36
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 82387-46-0

    1-Cinnamyl-4-(ethoxycarbonyl)piperazine

  • ~73%

  • 18903-01-0

    N-肉桂基哌嗪

  • 117109-07-6

    117109-07-6

  • ~54%

  • 18903-01-0

    N-肉桂基哌嗪

  • 21087-29-6

    肉桂基氯

  • 18903-01-0

    N-肉桂基哌嗪

MSDS 展开↓

Name: 1-Cinnamylpiperazine Material Safety Data Sheet
Synonym:
CAS: 18903-01-0
Section 1 - Chemical Product   MSDS Name:1-Cinnamylpiperazine Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
18903-01-0 1-Cinnamylpiperazine 242-652-0
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
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.
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:
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# 18903-01-0: 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: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 129 deg C @ 1 mmHg
Freezing/Melting Point: 39-44 deg C
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 0.989
Molecular Formula: C13H18N2
Molecular Weight: 202.1394

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, moisture.
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# 18903-01-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Cinnamylpiperazine - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

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

Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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# 18903-01-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 18903-01-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 18903-01-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2933599090

概述:
2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:65.51

2、   摩尔体积(m3/mol):199.9

3、   等张比容(90.2K):496.8

4、   表面张力(dyne/cm):38.0

5、   极化率10-24cm3):25.97

计算化学数据


1、   疏水参数计算参考值(XlogP):1.8

2、   氢键供体数量:1

3、   氢键受体数量:2

4、   可旋转化学键数量:3

5、   拓扑分子极性表面积(TPSA):15.3

6、   重原子数量:15

7、   表面电荷:0

8、   复杂度:189

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:1

14、   共价键单元数量:1

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下游产品

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